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SCIENTIFIC PROGRAM
September 13, 2007, Thur.
9:00-9:15 Welcome to ACCMS-4
Session Nano-devices and Spintronics I Chair : Prof. Hyoung Joon
Choi (Yonsei University, Korea)
9:15-9:45 I2-1 Nanomagnetism in spintronics materials
G. P. Das
Indian Association for the Cultivation of Science, India
9:45-10:15 I2-2 Computational nano-materials design for
semiconductor spintronics
K. Sato1, H. Katayama-Yoshida1,2
1Department of Computational Nano-materials Design, Osaka
University, Japan
2Department of Condensed Matter Physics, Osaka University,
Japan
10:15-10:45 I2-3 Design of diluted magnetic semiconductor :
Copper doped GaN
Seung-Cheol Lee, Kwang-Ryeol Lee, Kyu-Hwan Lee
Computational Science Center, Korea Institute of Science and
Technology, Korea
10:45-11:00 Coffee Break
Session Nano-devices and Spintronics II Chair : Prof. J. Dong
(Nanjing University, China)
11:00-11:15 O2-1 First-principles simulation of
magnetoresistance of magnetic tunnel junctions
Hyung Joon Choi
Department of Physics, Yonsei University, Korea
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11:15-11:45 I2-4 Intrinsic current-voltage characteristics of
graphene nanoribbon transistors : a first principles
Study
Qimin Yan1, Bing Huang1, Jie Yu1, Fawei Zheng1, Ji Zang2, Jian
Wu1, Bing-Lin Gu1, Feng Liu2,
Wenhui Duan1
1Department of Physics, Tsinghua University, China
2Department of Materials Science, University of Utah, USA
11:45-12:15 I2-5 Electronic transport in graphitic
nanostructures with structural defects under bias and gate
Voltages
Y. Nakazawa1,3, S. Souma2,3, T. Yamamoto1,3, K. Watanabe1,3
1Department of Physics, Tokyo University of Science, Japan
2Department of Electric and Electronic Engineering, Kobe
University, Japan
3CREST, Japan Science and Technology Agency, Japan
12:15-12:30 O2-2 Electronic and magnetic properties of graphene
nanoribbons
Young-Woo Son
Department of Physics, Konkuk University, Korea
12:30-14:00 Lunch
Session Methodology Chair : Dr. Hanchul Kim (KRISS, Korea)
14:00-14:30 I1-1 Method beyond the local density approximation:
hybrid functionals and GW
G. Kresse, M. Shishkin, M. Marsman, J. Paier
Computational Materials Physics, Univ. Wien, Austria
14:30-15:00 I1-2 First-principles methods applicable to the
excited states of materials
Kaoru Ohno1, Soh Ishii1, Yoshifumi Noguchi2
1Department of Physics, Yokohama National University, Japan
2Computational Materials Center, National Institute for
Materials, Japan
15:00-15:30 I1-3 O(N) LDA+U method for large scale electronic
structure calculations
Jaejun Yu
Department of Physics & Astronomy and Center for Strongly
Correlated Materials Research
Seoul National University, Korea
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15:30-15:45 O1-1 Toward the numerically accurate
first-principles calculation of nanodevice charge transport
properties: The case of alkane single-molecule junction
Yong-Hoon Kim
Department of Materials Science and Engineering, University of
Seoul, Korea
15:45-16:00 O1-2 The equivalent potential of water molecules for
electronic structure of protein
Haoping Zheng
Pohl Institute of Solid State Physics, Tongji University,
China
16:00-16:15 Coffee Break
Session Oxide for future electronic devices I Chair: Prof.
Seungwu Han (Ewha W. University, Korea)
16:15-16:45 I4-1 First principles investigation of defects at
semiconductor-oxide interfaces
Alfredo Pasquarello
EPFL and IRRMA, Switzerland
16:45-17:15 I4-2 Issues and first-principles calculations in
Si-based nanoscale devices
Kee Joo Chang1, Joongoo Kang1, Eun-Ae Choi1, Yong-Hoon Kim2
1Department of Physics, Korea Advanced Institute of Science and
Technology, Korea
2Department of Materials Science and Engineering, University of
Seoul, Korea
17:15-17:45 I4-3 First-principles exploration of
ferroelectricity in nano-scale thin films and in multiferroics
Jaita Paul1, Nirat Ray1, T. Nishmatsu2, Y. Kawazoe2, U. V.
Waghmare1
1Theory Unit, JNCASR, India
2Institute for Materials Research, Tohoku University, Japan
17:45-18:15 I4-4 Room temperature ferromagnetism in carbon-doped
ZnO
H. Pan1, R. Q. Wu1, L. Shen1, J. B. Yi2, J. H. Yang1, J. Y.
Lin1,3, Y. P. Feng1, J. Ding2, L. H. Van2,
J. H. Yin2
1Department of Physics, National University of Singapore,
Singapore
2Department of Materials Science and Engineering, National
University of Singapore,
Singapore
3Institute of Chemical and Engineering Sciences, Singapore
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18:30-21:00 Evening Forum
“Introduction to TOMBO (Tohoku all-electron Mixed Basis Orbitals
ab initio package)
– Fast and Accurate Original Method – ”
Organized by Institute for Materials Research, Tohoku
University
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September 14, 2007, Fri. Session Cluster, Nanotubes and
Nanowires I Chair : Prof. H. Mizuseki (Tohoku University, Japan)
9:00-9:30 I3-1 Atomic structures and Mackay transitions of metallic
clusters studied by density functional
theory and quantum Monte-Carlo
Ching-Ming Wei, Hsing-Yi Chen, Cheng-Rong Hsing
Institute of Atomic and Molecular Sciences, Academia Sinica,
Taiwan
9:30-10:00 I3-2 Modeling of soot particles and their reactions
with oxygen (catalyzed and non-catalyzed)
V. G. Zavodinsky
Institute for Materials Science, Khabarovsk, Russia
10:00-10:15 O3-1 Current-induced forces on adatoms on metallic
and semiconducting carbon nanotubes
Y. Girard, T. Yamamoto, K. Watanabe
Department of Physics, Tokyo University of Science and CREST,
Japan
10:15-10:30 O3-2 First principle study of Pt clusters adsorbed
on carbon nanotubes
Dam Hieu Chi1,2, Nguyen Thanh Cuong1,2
1Hanoi University of Science, Vietnam National University,
Vietnam
2Advanced Institute of Science and Technology, Japan
10:30-10:45 O3-3 Symmetry and band gap in the metallic nanotube
bundles
Wei Ren, C. T. Chan
Department of Physics, Hong Kong University of Science and
Technology, Hong Kong, China
10:45-11:00 Coffee Break
Session Cluster, Nanotubes and Nanowires II Chair : Prof.
Noejung Park (Dankook University, Korea)
11:00-11:30 I3-3 Transport properties of nanoscale materials for
molecular wires application
Hiroshi Mizuseki, Rodion V. Belosludov, Sang Uck Lee, Yoshiyuki
Kawazoe
Institute for Materials Research, Tohoku University, Japan
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11:30-12:00 I3-4 Vibrational property and Raman spectra of
carbon nanoribbons
Jinming Dong, Jian Zhou
Department of Physics and National Laboratory of Solid State
Microstructures,
Nanjing University, China
12:00-12:15 O3-4 Theoretical prediction of 1-D molecular lines
on the H-terminated Si (001) surface
Jun-Hyung Cho
Department of Physics, Hanyang University, Korea
12:15-12:30 O3-5 Ab initio description of quantum dots/organic
ligands interface: Effect of core structure on
cyclotoxicity
R. V. Belosludov1, H. Mizuseki1, A. Kasuya2, V. Kumar1,3, Y.
Kawazoe1
1Institute for Materials Research, Tohoku University, Japan
2Deparment of Center for Interdisciplinary Research, Tohoku
University, Japan
3Dr. Vijay Kumar Foundation, India
12:30-14:00 Lunch
Session Nano-bio System Chair : Dr. Hyunju Chang (KRICT, Korea)
14:00-14:30 I5-1 Computational analyses of mechanisms of biological
function of proteins coupled to
bioinformatical techniques
Masaru Tateno
University of Tsukuba, Japan
14:30-15:00 I5-2 QM and MD simulation of molecular machine
immobilization on substrates
Ya-Pu Zhao, Zhenyu Yang, Jun Yin
Institute of Mechanics, Chinese Academy of Sciences, China
15:00-15:30 I5-3 Nanodiagnostics: nanobiosensor and molecular
imaging
Kyung-Hwa Yoo
Department of Physics, Yonsei University, Korea
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15:30-15:45 O5-1 The role of quantum mechanical energies in
binding sites of proteins
A. E. Cho
Department of Biotechnology and Bioinformatics, Korea
University, Korea
15:45-16:00 O5-2 Interaction of DNA with single-walled carbon
nanotubes: implication to the bio-sensor
applications
Hyunju Chang, Jeong-O Lee, Gyoung-Ho Buh, Ki-Jeong Kong
Nano-bio Application Lab., Korea Research Institute of Chemical
Technology, Korea
16:00-16:15 Coffee Break
16:15-18:15 Poster Session Chair : Dr. Kwang-Ryeol Lee (KIST,
Korea)
18:30-22:00 Banquet Cruise Boat Trip on Han River
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September 15 2007, Sat
Session Future Materials for Energy Chair : Dr. Seung Hoon Choi
(Insilicotech, Korea)
9:00-9:30 I6-1 Accurate description of the physical and chemical
properties of hydrogen hydrates: possible
application as energy storage
V. R. Belosludov
Nikolaev Institute Inorganic Chemistry, Russian Academy of
Sciences, Russia
9:30-10:00 I6-2 Density functional study on metal decoration
onto a metal-organic framework
Dong-Hyun Jung1, Daejin Kim1, Jaheon Kim2, Seung-Hoon Choi1
1Insilicotech Co. Ltd., Korea
2Department of Chemistry, Soongsil University, Korea
10:00-10:15 O6-1 Novel combinations of high density hydrogen
storage materials
Christopher Wolverton1, Andrea Sudik2, Jun Yang2, Don
Siegel2
1Department of Materials Science and Engineering, Northwestern
University, USA
2Ford Research and Innovation Center, USA
10:15-10:30 O6-2 Ab initio studies of metal-dispersed graphene
fragments for hydrogen storages
Gyubong Kim1, Noejung Park2, Seung-Hoon Jhi1
1Department of Physics, Pohang University of Science and
Technology, Korea
2Department of Applied Physics, Dankuk University, Korea
10:30-10:45 O6-3 Ices and clathrate hydrates in the space
Toshiaki Iitaka
Computational Astrophysics Laboratory, RIKEN, Japan
10:45-11:00 Coffee Break
Session 9 Multiscale Approach for Industrial Applications Chair
: Dr. D. Nguyen-Manh (UKAEA, UK) 11:00-11:30 I9-1 Multiscale
modeling of precipitation in aluminum
Christopher Wolverton
Department of Materials Science and Engineering, Northwestern
University, USA
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11:30-12:00 I9-2 Multi-level combinatorial computational
chemistry for industrial innovation
A. Miyamoto1,2, R. Sahnoun2, M. Koyama2, H. Tsuboi2, N.
Hatakeyama2, A. Endou2,
H. Takaba2, M. Kubo2, C. A. Del Carpio2
1New Industry Creation Hatchery Center, Tohoku University,
Japan
2Department of Applied Chemistry, Tohoku University, Japan
12:00-12:30 I9-3 Quantum device simulations of nanowire field
effect transistors
Mincheol Shin
School of Engineering, Information and Communications
University, Korea
12:30-14:00 Lunch
Session Surface and Thin Films I Chair : Prof. C. M. Wei (IAMS,
Taiwan)
14:00-14:30 I7-1 Extending the size scale in accelerated
molecular dynamics methods
Arthur F. Voter
Theoretical Division, Los Alamos National Laboratory, USA
14:30-15:00 I7-2 Collective plasmon excitations in
low-dimensional nanostructures
Shiwu Gao1,2
1Institute of Physics, Chinese Academy of Sciences, China
2Department of Physics, Goteborg University, Sweden
15:00-15:30 I7-3 First-principles investigations of molecular
functions
Takahisa Ohno
Computational Materials Science Center, National Institute for
Materials Science, Japan
Graduate School of Pure and Applied Science, University of
Tsukuba, Japan
15:30-15:45 O7-1 Effects of deposition dynamics on thin film
growth: An MD-KMC hybrid simulation study
Jikeun Seo1, H.-Y. Kim2, S.-M. Kwon2, J.-S. Kim2
1Department of Ophthalmic Optics, Chodang University, Korea
2Department of Physics, Sook-Myung Women’s University, Korea
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15:45-16:00 O7-2 Correlation between irregular surface geometry
and certain electrochemical quantities in
poly-ortho aminophenol and polypyrrole
N. Bahrami Panah1, M. Gh. Mahjani2, M. Jafarian2
1Surface Coatings and Corrosion Department, Institute for
Colorants, Paint & Coatings, Iran
2Chemistry Department, K. N. Toosi University of Technology,
Iran
16:00-16:15 Coffee Break
Session Materials Structure Simulation
Chair : Dr. R. V. Belosludov (IMR, Japan) 16:15-16:45 I8-1
First-principles study on structures of Ag/Si(111) and Au/Si(111)
surfaces and related topics
S. Watanabe1,2, Y. Nakamura, N. Sasaki, M. Noda
1Department of Materials Engineering, The University of Tokyo,
Japan
2CREST, Japan Science and Technology Agency, Japan
16:45-17:15 I8-2 Multi-scale modeling approach to structural
materials for future fusion power plants:
advances
and challenges
D. Nguyen-Manh, M. Yu. Lavrentiev, S. L. Dudarev
EURATOM/UKAEA Fusion Association, Culham Science Center, UK
17:15-17:45 I8-3 Atomistic structure evolution in nano-scaled
materials
Eun Cheol Do, Byeong-Joo Lee
Department of Materials Science and Engineering, Pohang
University of Science and
Technology, Korea
17:45-18:00 O8-1 Crystal morphology and surface energy
anisotropy
M. Kim1, G.-C. Yi2, Ki-Jeong Kong3
1Department of Materials Science and Engineering, Seoul National
University, Korea
2Department of Materials Science and Engineering, Pohang
University of Science and
Technology, Korea
3Korea Research Institute of Chemical Technology, Korea
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18:00-18:15 O8-2 Theoretical study of the structural, mechanical
and electronic properties in borides
R. Sahara1, H. Kojima1, T. Shishido1, A. Nomura1, K. Kudou2, S.
Okada3,
V. Kumar1,4, K. Nakajima1, Y. Kawazoe1
1Institute for Materials Research, Tohoku University, Japan
2Faculty of Engineering, Kanagawa University, Japan
3Faculty of Engineering, Kokushikan University, Japan
4Dr. Vojay Kumar Foundation, India
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September 16 2007, Sun.
Session Surface and Thin Films II
Chair : Dr. T. Ohno (NIMS, Japan) 9:00-9:30 I7-4
First-principles calculations and experiments for Si surface
nanostructures
H. W. Yeom
Center for Atomic Wires and Layers, Yonsei University, Korea
9:30-10:00 I7-5 Growth of thin films, nanowires, nanotubes by
self assembly of charged nanoparticles during
chemical vapor deposition
Nong-Moon Hwang
Department of Materials Science and Engineering, Seoul National
University, Korea
10:00-10:15 O7-3 Interaction of polar molecules with the Si(001)
surface and bias-dependent STM images
Hanchul Kim and Yong-Sung Kim
Korea Research Institute of Standards and Science, Daejeon
305-600, Korea
10:15-10:30 O7-4 Two-stage rotation mechanism for group-V
precursor dissociation on Si (001)
Jian-Tao Wang1, C. F. Chen2, E. G. Wang1, Ding-Sheng Wang1, H.
Mizuseki3, Y. Kawazoe3
1Institute of Physics, Chinese Academy of Sciences, China
2Department of Physics, University of Nevada, USA
3Institute for Materials Research, Tohoku Univerisity, Japan
10:30-10:45 O7-5 Theoretical ab initio and DFT studies on
interactions of small molecules with metal, metal
oxide and graphite surfaces
Nurbosyn U. Zhanpeisov, Hiroshi Fukumura
Department of Chemistry, Tohoku University, Japan
10:45-11:00 Coffee Break
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Session Oxide for future electronic devices II
Chair : Prof. U. V. Waghmare (JNCASR, India) 11:00-11:15 O4-1
Development of accelerated large-scale quantum chemical molecular
dynamics program and
its application to oxides for electronic devices
Akira Endou1, K. Serizawa1, K. Ogiya1, H. Onuma1, T. Onodera1,
C. Lv1, H. Tsuboi1,
M. Koyama1, N. Hatakeyama1, H. Takaba1, M. Kubo1, C. A. Del
Carpio1, A. Miyamoto1,2
1Department of Applied Chemistry, Tohoku University, Japan
2New Industry Creation Hatchery Center, Tohoku University,
Japan
11:15-11:30 O4-2 Fermi level pinning and dielectric response at
the metal oxide interface
Eunae Cho, Bora Lee, Seungwu Han
Department of Physics, Ewha Womans University, Korea
11:30-11:45 O4-3 First-principles study of native defects in
anatase TiO2
Sutassana Na-Phattalung1,2, M. F. Smith1, Kwiseon Kim3, Mao-Hua
Du3,
Su-Huai Wei3, S. B. Zhang3, Sukit Limpijumnong1,2
1National Synchrotron Research Center, Thailand
2School of Physics, Suranaree University of Technology,
Thailand
3National Renewable Energy Laboratory, USA
11:45-12:00 O4-4 Theoretical study on the ferroelectric domain
wall motion
Young-Han Shin1, Byeong-Joo Lee,1 and Andrew M. Rappe2
1Department of Materials Science, Pohang University of Science
and Technology, Korea
2Department of Chemistry, University of Pennsylvania, USA
12:00-12:15 Closing
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POSTER PRESENTATIONS
P1-01. Simulation of color naming bysSome mathematical
models
Ali Moghani1
1 Department of Color Physics, Institute for Colorants Paint
&Coating (ICPC), Tehran, Iran
P1-02. Hyperfine structure calculations through all-electron
mixed-basis method
M. S. Bahramy1, M. H. F. Sluiter2, Y. Kawazoe1
1 Institute for Materials Research, Tohoku University, Sendai,
980-8577 Japan
2 Department of Materials Science and Engineering, Delft
University of Technology,
Mekelweg 2, 2628CD Delft, The Netherlands
P1-03. First principles calculations of C(KVV) Auger spectra of
small hydrocarbon molecules using T-matrix theory
Y. Noguchi1, S. Ishii2, K. Ohno2, I. Solovyev1, and T.
Sasaki1
1 Computational Materials Science Center, National Institute for
Materials Science,
1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan
2 Department of Physics, Graduate School of Engineering,
Yokohama National University,
79-5 Tokiwadai, Hodogaya, Yokohama 240-8501, Japan
P1-04. de Novo QSAR of tyrosinase inhibitors by density
functional theory
F. A. Pasha1, M. Mudassar, Seung Joo Cho
1 Computational Science Center, KIST, Korea
P1-05. Finding a potential DFT and a proper approach for quantum
mechanical study of hydrogen bonded system
Md Tauhidul Islam Bhuiyan 1, Manik Kumer Ghosh, Cheol Ho Choi,
Mu Sang Lee
1 Department of Chemistry, Kyungpook National University, Daegu,
Republic of Korea
P1-06. Relativistic many-electron calculations for L2,3 x-ray
absorption spectra of 3d transition metal compounds
Hidekazu Ikeno1, Fumiyasu Oba1, Isao Tanaka1
1 Department of Materials Science and Engineering, Kyoto
University, Japan
P1-07. Ab initio spin-polarized GW calculations of alkali-metal
clusters using all-electron approach
S. Ishii1, Y. Noguchi2, K. Ohno1, I. Solovyev2, T. Sasaki2
1 Department of Physics, Yokohama National University, Japan
2 Computational Materials Science Center, National Institute for
Materials Science, Japan
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P2-01. Von Neumann equation study on time-dependent inelastic
transport in nanoscale devices
Koji Yamada1 2, Takahiro Yamamoto, and Kazuyuki Watanabe
1 Department of Physics, Tokyo University of Science, Tokyo,
Japan
2 CREST-JST
P2-02. Electron transport properties of free-base porphyrin
molecular systems: effects of isomer and contact
structure
Sang Uck Lee1, Rodion V. Belosludov, Hiroshi Mizuseki ,
Yoshiyuki Kawazoe
1 Institute for Materials Research, Tohoku University, Sendai,
980-8577, Japan
P2-03. Application of carbon nanotube as a nano-device: Zener
and Esaki diode
Sang Uck Lee1, Mohammad Khazaei1, Rodion V. Belosludov1, Fabio
Pichierrib2, Hiroshi Mizuseki1,
Yoshiyuki Kawazoe1
1 Institute for Materials Research, Tohoku University, Sendai,
980-8577, Japan
2 COE Laboratory, Tohoku University, Sendai, 980-8577, Japan
P2-04. Modeling and simulation of Si nanowire transistor
Vu Ngoc Tuoc1, D. Vasileska2
1 Institute of Engineering Physics (IEP), Hanoi University of
Technology, Hanoi 10000, Vietnam,
2 Institute of NanoElectronic, Department of Electrical
Engineering,
Arizona State University, Tempe 85287-5706, USA
P2-05. Tunneling properties of ultra-thin SiO2 barriers: a
first-principles study
Eunjung Ko1 , Hyoung Joon Choi
1 Department of Physics and IPAP, Yonsei University, Korea
P2-06. Tungsten silicide gate etching with high selectivity and
low etch rate micro-loading in the capacitive coupled
plasma
Yong-Deuk Ko1, Jin-Han Choi2, Hui-Gon Chun3
1 University of Ulsan, Ulsan, Korea, 680-749 2 15050 Springwood
Dr. Frisco, TX 75035 U.S.A. 3 ReMM, University of Ulsan, Ulsan,
Korea, 680-749
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P2-07. Conductance fluctuations in mesoscopic spin Hall
effect
W. Ren1,2, Z. Qiao2, J. Wang2, Q. Sun3, H. Guo4
1 Dept. of Physics, Hong Kong University of Science and
Technology, Hong Kong, China
2 Dept. of Physics and the Center for Theoretical and
Computational Physics, The University of Hong Kong,
Hong Kong, China
3 Beijing National Laboratory for Condensed Matter Physics and
Institute of Physics, Chinese Academy of
Sciences, Beijing, China
4 Dept. of Physics, McGill University, Montreal, Quebec,
Canada
P2-08. Half-metallicity at the Heusler alloy
Co2Cr0.5Fe0.5Al(001) surface and its interface with GaAs(001)
Sareh Zarei, Zohre Hafari, S. Javad Hashemifar, H.
Akbarzadeh1
1 Dept. of Physics, Isfahan University of Technology, Isfahan,
Iran
P2-09. Electron transport properties of carbon nanotubes-zinc
metal junctions
M. Khazaei1, S. U. Lee1, F. Pichierri2, Y. Kawazoe1
1 Institute for Materials Research, Tohoku University, Sendai
980-8577, Japan
2 Department of Applied Chemistry, Tohoku University, Sendai
980-8579, Japan
P2-10. Strain effects, carrier distributions, and electronic
properties of multiple vertically stacked InAs/GaAs
self-assembled quantum dots
D. I. Lee1, J. H. Jung1, J. T. Woo1, D. U. Lee1, T. W. Kim1, K.
H. Yoo2
1 Division of Electronics and Computer Engineering, Hanyang
University, Seoul, Korea 2 Department of Physics and Research
Institute of Basic Sciences, Kyung Hee University, Seoul, Korea
P2-11. Polarization effects and electronic structures in
InxGa1-xN/GaN single quantum wells
H. Y. Kwon1, H. J. Kim1, T. W. Kim1, K. H. Yoo2, S. B. Bae3, K.
S. Lee3
1 Division of Electronics and Computer Engineering, Hanyang
University, Seoul, Korea
2 Department of Physics and Research Institute of Basic
Sciences, Kyung Hee University, Seoul, Korea
3 Electronics and Telecommunications Research Institute, Daejeon
305-700, Korea
P3-01. First-principles investigation for the transport
properties of single wall carbon nanotube
Ayumu Sugiyama1, Dam Hieu Chi, Nguyen Tha, Cuong, Taisuke Ozaki,
Tadaoki Mitani 1 School of Knowledge Science, JAIST 1-1 Asahidai
Nomi Ishikawa 923-1292 Japan
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P3-02. Enhanced CO-O2 coadsorption for CO oxidation on
unsupported Au25Ag30 nanoclusters
C. M. Chang1, C. Cheng2, C. M. Wei3
1 Department of Physics, National Dong Hwa University, Hualien,
Taiwan.
2 Department of Physics, National Cheng Kung University, Tainan,
Taiwan.
3 Institute of Atomic and Molecular Sciences, Academia Sinica,
Taipei, Taiwan.
P3-03. Local modification of electronic structure of carbon
nanotube by the encapsulated ion.
W. I. Choi1, G. Kim2, J. Ihm1
1 Department of Physics and Astronomy, Seoul National
University, Korea 2 BK21 Physics Research Division and Institute of
Basic Science, SungKyunKwan University, Suwon
440-746,Korea
P3-04. How can we make stable single atomic linear chains?
Gold-cesium binary subnanowires as an example e of
charge-transfer-driven alloying approach
Young Cheol Choi1,, Han Myoung Lee, Woo Youn Kim, S. K. Kwon,
Eun Cheol Lee, Dong Young Kim,
Anupriya Kumar, Kwang S. Kim 1 Center for Superfunctional
Materials, Department of Chemistry and Department of Physics,
Pohang
University of Science and Technology, San 31, Hyojadong, Namgu,
Pohang 790-784, Korea
P3-05. Vibrational modes and infrared spectra of zigzag and
chiral single-walled carbon nanotubes from first-
principles calculations
Jian Zhou1, Jinming Dong1 1 Group of Computational Condensed
Matter Physics, National Laboratory of Solid State
Microstructures
and Department of Physics, Nanjing University, Nanjing 210093,
P. R. China
P3-06. Assembling of Mo-S nanowires from clusters and effect of
iodine doping
P. Murugan1, Vijay Kumar1 2, Yoshiyuki Kawazoe1, Norio Ota3
1 Institute for Materials Research, Tohoku University, Aoba-ku,
Sendai 980-8577, Japan
2 Dr. Vijay Kumar Foundation, 1969 Sector 4, Gurgaon 122001,
Haryana, India
3 Hitachi Maxell Ltd., 2-18-2, Iidabashi, Chiyoda-ku, Tokyo
102-8521, Japan
P3-07. Structure, stability, and aggregation of carbon-vacancies
in carbon nanotubes
Tae Kyung Lee1, Byung ki Ryu1, In Ho Lee2, and Kee Joo Chang1 1
Department of Physics, Korea Advanced Institute of Science and
Technology, Daejeon 305-701, Korea 2 Korea Research Institute of
Standards and Science, Daejeon 305-600, Korea
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P3-08. Does the “Superatom” exist in halogenated aluminum
clusters?
Jaehoon Jung1, Young-Kyu Han
1 Computational Chemistry Laboratory, Corporate R&D, LG
Chem, Ltd., Yuseong, Daejeon 305-380, Korea
P3-09. Tuning ferroelectricity of niobium clusters by oxygen
chemisorption
Wei Fa1, Jinming Dong1
1 National Laboratory of Solid State Microstructures and
Department of Physics,
Nanjing University, Nanjing 210093, China
P3-10. DFT study on magnesium-based clusters: the role of
yttrium for the formation of Mg-Cu-Y alloy system
Masae Takahashi1, Mikio Fukuhara, Akihisa Inoue, and Yoshiyuki
Kawazoe
1 Institute for Materials Research, Tohoku University, Sendai
980-8577, Japan
P3-11. Cycloadditions of O3 and 1,3-butadiene onto (5,5) SWNT
sidewalls: the SIMOMM study
Heechol Choi1, Cheol Ho Choi 1 Department of Chemistry and
Center for Advanced Materials (BK21), Kyungpook National
University,
Korea
P3-12. Abstract electronic structures and field emission
properties of boron-nitride nanotubes
Noejung Park1, Changwon Park2 ,Binghai Yan3
1 Department of Physics, Dankook University, Korea
2 Department of Physics ands Astronomy, Seoul National
University, Korea
3 Center for advanced study and department of physics, Tsinghua
University, Beijing, China
P3-13. Unconventional fullerenes C64X4 and C66X4 (X = H, F, Cl):
first-principles density functional calculations
Gang Su1, Qing-Bo Yan, Qing-Rong 1 ZhengCollege of Physical
Sciences, Graduate University of Chinese Academy of Sciences, P.O.
Box 4588,
Beijing 100049, China
P3-14. Hydrogen adsorption on Pd clusters
H. W. Lee1, C. M. Chang
1 Department of Physics, National Dong Hwa University, Hualien,
Taiwan
-
P3-15. Magic structures of [110] silver nanowires and negative
differential resistance of carbon nanotube electrodes
with asymmetric coupling phenomena
Woo Youn Kim1 , Seung Kyu Min, Mina Park, S. K. Kwon, and Kwang
S. Kim 1 National Creative Research Initiative Center for
Superfunctional Materials, Department of Chemistry,
Division of Molecular and Life Sciences, and Department of
Physics, Pohang University of Science and
Technology, San 31, Hyojadong, Namgu, Pohang 790-784, Korea
P3-16. Density functional study of structural distortion in
yttrium clusters
N.S. Venkataramanan1, P. Murugan2, A. Suvitha2, Y. Kawazoe2 1
National Institute of Advanced Industrial Science and Technology
(AIST), 4-2-1, Nigatake, Sendai, Japan 2 Institute of Material
Research(IMR), Tohoku University, Aoba-ku, Sendai 980- 8577,
Japan
P3-17. Theoretical study of microspic solvation of LiCl in water
cluster: LiCl(H2O)n (n=1–9)
Manik Kumer Ghosh1, Cheol Ho Choi 1 Department of Chemistry,
Kyungpook National University, Korea
P3-18. Ab initio studies of the behavior of hydrogen adsorption
on cubical rhodium clusters
Y. C. Bae1, V. Kumar2, H. Osanai1, Y. Kawazoe3
1 Codec Co. Ltd., Japan
2 Dr. Vijay Kumar Foundation, India
3 Institute for Materials Research, Tohoku University, Japan
P3-19. Strain distributions of self-assembled CdxZn1-xTe quantum
wires grown on ZnTe layers
J. H. You1, J. H. Jung1, J. T. Woo1, T. W. Kim1, K. H. Yoo2, H.
S. Lee3, H. L. Park3
1 Division of Electronics and Computer Engineering, Hanyang
University, Seoul, Korea
2 Department of Physics and Research Institute of Basic
Sciences, Kyung Hee University, Seoul, Korea
3 Institute of Physics and Applied Physics, Yonsei University,
Seoul, Korea
P3-20. Electronic structure calculations of the water effect on
carbon nanotubes electronic devices
D. Sung1, N. Park2, S. Hong1
1 Department of Physics and Institute of Fundamental Physics,
Sejong University, Seoul 143-747, Korea
2 Department of Applied Physics, Dankook University, Seoul
140-714, Korea
P3-21. Effect of temperature on the atomic distribution of
Silver-Palladium bimetallic cluster
H. Y. Kim1, J. H. Ryu1, H. M. Lee1
1 Dept. of Materials Science and Engineering, Korea Advanced
Institute of Science and Technology, Korea
-
P3-22. Study on solid to liquid transition region of the Ag-Pd
bimetallic nanocluster at various compositions through
collision
D. H. Kim1, H. Y. Kim1, H. G. Kim1, J. H. Ryu1, H. M. Lee1
1 Dept. of Materials Science and Engineering, Korea Advanced
Institute of Science and Technology, Korea
P3-23. New technique of basin-hopping Monte Carlo for finding
global optimization: structure of pure and bimetallic
nanoclusters
H. G. Kim1, H. Y. Kim1, D. H. Kim1, J. H. Ryu1, H.M. Lee1
1 Dept. of Materials Science and Engineering, Korea Advanced
Institute of Science and Technology, Korea
P3-24. Collision and surface segregation in the bimetallic
nanocluster: density functional theory and molecular
dynamics simulation
J. H. Ryu1, H. Y. Kim1, H. G. Kim1, D. H. Kim1, H.M. Lee1
1 Dept. of Materials Science and Engineering, Korea Advanced
Institute of Science and Technology, Korea
P3-25. Quantum confinement of crystalline silicon nanotubes:
implication to modulation doping
Binghai Yan, Gang Zhou, Xiao Cheng Zeng, Bing-Lin Gu, and
Wenhui
Department of Physics,Tsinghua University, Beijing
100084,China;
Departments of Chemistry, University of Nebraska, Lincoln, NE
68588,USA
P4-01. Photo-sensitivity of shallow donor resonance in ZnO:
VO-H2 complex model
Yong-Sung Kim1
1 Korea Research Institute of Standards and Science, Yuseong,
Daejeon, 305-600, Korea
P4-02. Secondary electron emission and sputtering
characteristics of MgO surfaces
Hyo-Shin Ahn1, Eunae Cho1,Tae-Eun. Kim1, Seungwu Han1,Youngmi
Cho2, Changwook Kim2
1 Department of Physics, Ewha Womans University, Korea
2 Samsung SDI, Korea
P4-03. GW calculation of the quasi-particle energy of
ferroelectric ABO3-type perovskite oxides
M. S. Kim1, M. S. Choi, H. H. Nahm, C. H. Park 1 Research Center
for Dielectric and Advanced Matter Physics, Department of Physics,
Pusan National
University, Busan, Korea
P4-04. Dielectric responses of ultrathin oxide film and
metal/oxide interface
Bora Lee1, Seungwu Han
1 Department of Physics, Ewha Womans University, Korea
-
P4-05. The study of iron oxide thin films with iron
pentacarbonyl as precursor using MOCVD method
J.-Y. Lee1, B.-C.Kang, and J.H.Boo
1 Department of Chemistry, Sungkyunkwan University, Suwon
440–746, South Korea
P4-06. First-principles study of phase stability of HfO2 with
doping
Choong-Ki Lee1, Miran Jhi1, Hyo-Sug Lee2, and Seungwu Han1
1 Department of Physics, Ewha Womans University, Seoul 120-750,
Korea
2 Samsung Advanced Institute of Technology, Suwon 440-660,
Korea
P4-07. Schottky barrier height and charge transfer at
metal/oxide interfaces : an ab initio study
Eunae Cho1, Seungwu Han
1 Department of Physics, Ewha womans University, Korea
P4-08. First-principles study of resistance switching phenomenon
in SrTiO3 and NiO
Sang Ho Jeon1, Bae Ho Park1, Seungwu Han2,
1 Depart of Physics, Konkuk University, Korea
2 Department of Physics , Ewha Womans University, Korea
P 4-09. Reducible and nonreducible defect clusters in tin-doped
indium oxide: revision of current
T.M. Inerbaev1, R. Sahara1, H. Mizuseki1, Y. Kawazoe1, and T.
Nakamura2
1 Institute for Materials Research, Tohoku University, Sendai,
980-8577, Japan
2 IMRAM, Tohoku University, Sendai, 980-8577, Japan
P5-01. Ab initio studies on interaction between carbon nanotubes
and various organic molecules
Sohee Park1, Ki-Jeong Kong, Hye-Mi So, Jeong-O Lee, and Hyunju
Chang
1 Fusion Biotechnology Research Center., Korea Research
Institute of Chemical Technology, Korea
P6-01. Configuration entropy as one of the main gel-forming
factors for inclusion compounds
O. S. Subbotin1, V. R. Belosludov1, R. V. Belosludov2, Y.
Kawazoe2, J. Kudoh3
1 Institute of Inorganic Chemistry, SB RAS, Novosibirsk,
Russia
2 Institute for Materials Research, Tohoku University, Sendai,
Japan
3 Center for Northeast Asia Studies of Tohoku University,
Sendai, Japan
-
P6-02. Possibility of self-preservation effect in hydrogen
hydrates
O. S. Subbotin1, V. R. Belosludov1, R. V. Belosludov2, H.
Mizuseki2, Ikeshoji3 ,Y. Kawazoe2, J. Kudoh4
1 Institute of Inorganic Chemistry, SB RAS, Novosibirsk,
Russia
2 Institute for Materials Research, Tohoku University, Sendai,
Japan
3 Research Institute for Computational Sciences, National
Institute of Advanced Industrial Science and
Technology (AIST), Tsukuba, Japan
4 Center for Northeast Asia Studies of Tohoku University,
Sendai, Japan
P6-03. Development of thermoelectric material Ba8AlxGayGa30-x-y
based on the first-principle electronic
structure calculation
T.Uemura1,K. Akai2, K. Kishimoto1, K. Koga3, H. Takagi4, T.
Koyanagi1, M. Matsuura5
1 Graduate school of Science and Engineering, Yamaguchi
Univ.
2 Media and Information Technology Center, Yamaguchi Univ.,
Japan
3 Fac. of Science and Engineering, Tokyo Univ. of Science,
Yamaguchi, Japan
4 Dep. of Electrical Engineering, Ube National College of
Technology, Japan
5 Yamaguchi Study Center, The Univ. of The Air, Japan
P6-04. Hydrogen production from Cu/YSZ cermet prepared by
mechanical alloying method for high temperature
electrolysis of steam
Kyoung Hoon Kang1, Hyun Seung Hong, Jong Min Kim, Sang Kuk
Woo
1 Plant Engineering Center, Institute for Advanced
Engineering(IAE)
2 Hydrogen Energy Reasearch Center, Korea Institute of Energy
Research(KIER)
P6-05. Electronic structure of manganese dioxide containing
noble metals (Ir, Ag) for seawater electrolysis electrode
B. S. Kim1, D. Y. Lee1, M. W. Oh1, S. D. Park1, H. W. Lee1, W.
S. Chung2
1 AMARL Korea Electrotechnology Research Institute, Korea, KIST,
Korea 2 School of Material Science and Engineering, Pusan National
University, Korea
P6-06. A study on the thermal properties of CNT reinforced
semiconductive shield materials in power cables
Hoon Yang1, Dae-Hee Park
1 Dept. of Electronic Material Eng., Wonkwang Univ., Iksan,
South Korea
P6-07. High-capacity hydrogen storage media based on
titanium-decorated functional groups
Hoonkyung Lee, Manh Cuong Nguyen, Jisoon Ihm1
1 School of Physics and Astronomy, FPRD, and Center for
Theoretical Physics, Seoul National University,
Seoul, 151-747, Korea.
-
P6-08. Superconductivity of renewable electrical energy
superconducting precursor
Sang Heon Lee1, Yong Choi2
1 Department of Electronic Engineering, Sun Moon University
2 Department of Electromaterial Engineering, Sun Moon
University
P6-09. Lithium diffusion in first-stage lithium-graphite
intercalation compound from first-principles
K. Toyoura1, Y. Koyama2, A. Kuwabara1, F. Oba1, I. Tankaka1
1 Department of Materials Science and Engineering, Kyoto
University, Japan
2 International Innovation Center, Kyoto University, Japany
P6-10. First-principles electronic structure study on nano-cage
network materials
K. Akai1, K. Kishimoto2, K. Koga3, H. Takagi4, T. Koyanagi2, M.
Matsuura5
1 Media and Information Technology Center, Yamaguchi University,
Japan
2 Graduate school of Science and Engineering, Yamaguchi
University, Japan
3 Faculty of Science and Engineering, Tokyo University of
Science, Yamaguchi, Japan
4 Department of Electrical Engineering, Ube National College of
Technology, Japan
5 Yamaguchi Study Center, The University of The Air, Japan
P7-01. Impurity-pinning and nanostructure shape selection in
sputter-roughening of inhomogeneous surfaces
: a two-field model
H.C. Kang1, E.S. Tok2, S.W. Ong1
1 Department of Chemistry, National University of Singapore,
Singapore
2 Department of Physics, National University of Singapore,
Singapore
P7-02. Atomic structures and theoretical scanning tunneling
microscopy images for the initial oxidation of Si(001)
Yun Hee Chang1, Eunkyung Hwang, Ja-Yong Koo, Hanchul Kim 1 Korea
Research Institute of Standards and Science, P. O. Box 102,
Yuseong, Daejeon 305-600, Korea
P7-03. Surface reconstructions of the InP(111)A surface
Hongsuk Yi1
1 Supercomputing Center, Korea Institute of Science and
Technology Information, Korea
P7-04. Barrierless dissociation of nitirc oxide on the Si(001)
surface: first-principles molecular dynamics simulation
Sukmin Jeong1
1 Department of Physics, Chonbuk National University, Korea
-
P7-05. Synthesis and electrochemical characterization of poly
(ortho aminophenol-co-pyrrole) thin films
N. Bahrami Panah1 1 Surface Coatings and Corrosion Department,
Institute for Colorants, Paint & Coatings, Tehran, Iran
P7-06. Comparison between the anticorrosive performance of
conductive polymers as primers and modified epoxy
materials via electrochemical techniques
N. Bahrami Panah1 1 Surface Coatings and Corrosion Department,
Institute for Colorants, Paint & Coatings, Tehran, Iran
P7-07. Surface SN2 reaction of methanol on chlorinated
Si(100)-2ⅹ1 surface
Ji Eun Cho1, Cheol Ho Choi
1 Department of Chemistry, Kyungpook National University, Daegu
702-701, Korea
P7-08. Theoretical study of bonding configuration between mold
and anti-sticking layer in UV-nanoimprint
lithography
Jeewon Kang1, Min Hee Park, Yoon Sup Lee 1 Department of
Chemistry and School of Molecular Science (BK21), KAIST, 373-1,
Daejeon, 305-701,
Korea
P7-09. Oxygen ions of TiO2-terminatied SrTiO3(001) surfaces: the
key factor for water dissociation
Feng Lin1, Wenhui Duan, Gang Zhou
1 Department of Physics, Tsinghua University, Beijing 100084,
People's Republic of China
P7-10. Electronic structure of graphene layers on SiO2
surface
Yong-Ju Kang1, Joongoo Kang, Kee Joo Chang 1 Department of
Physics, Korea Advanced Institute of Science and Technology,
Daejeon 305-701, Korea
P7-11. Synthesis of thin YSZ films by electrostatic spray
deposition
H. T. Kwon1, B. Kwon, J. Kim
1 College of Environment and Applied Chemistry, Kyung Hee
University, Korea
P7-12. (Mg-Al) hydrotalcite thin film prepared from a sol-gel
technique
M.R. Othman1, J. Kim2, W.J.N. Fernando1 1 School of Chemical
Engineering, Universiti Sains Malaysia, 14300 Nibong Tebal, Penang,
Malaysia. 2 College of Environment and Applied Chemistry, Kyung Hee
University, Yongin, 449-701, Korea
-
P7-13. Molecular dynamics simulation of re-deposition effect on
kinetic roughening by high energy Ar bombardment
Sang-Pil Kim1 2, Kwang-Ryeol Lee1, J.-S. Kim3, Yong-Chae
Chung2
1 Computational Science Center, KIST, Seoul,Korea
2 Division of Advanced Materials Science Engineering, Hanyang
University, Seoul, Korea
3 Department of Physics, Sook-Myung Women’s University, Seoul,
Korea
P7-14. The characteristics of surface about a post treatment of
annealing BN films
J. W. Moon1 2, J. J. Rha1 , S. C. Kwon1 , Y. C. Hwang1, I. S.
Lee2
1 Surface Engin. Dept. Korea Institute of Machinery and
Materials
2 Advanced materials Engin. Dept. Dong-eui University
P7-15. Adsorption reactions of trimethylgallium and arsine on
H/Si(100)-2ⅹ1 surface: theoretical prediction of
initial reactions for atomic layer deposition of GaAs
Manik Kumer Ghosh1, Cheol Ho Choi1
1 Department of Chemistry, Kyungpook National University,
Korea
P7-16. Metallic nitride coatings using hybrid pulsed arc and gas
plasma processing
S. Y. Chun1 1 Department of Advanced Materials Science and
Engineering, Mokpo National University, Korea
P7-17. Effect of target bias voltage on gold films using plasma
based ion implantation
S. Y. Chun1 1 Department of Advanced Materials Science and
Engineering, Mokpo National University, Korea
P7-18. Surface hardening and microstructure of ion-irradiated
Fe-Cr alloy
C. Shin1, H. H. Jin
1 Nuclear Materials Center, Korea Atomic Energy Research
Institute, Korea
P7-19. First-principles Investigations on vacancy of Ge in
strained condition
J.-H. Choi1, S.-C. Lee, K.-R. Lee 1 Computational Science
Center, Korea Institute of Science and Technology, Seoul, 130-650,
Korea
P7-20. The roughness of diamond (001) surface
L. F. Xu1, H. X. Yang, Z. Fang1, C. Z. Gu1, S. B. Zhang2
1 Institute of Physics, Chinese Academy of Sciences, P.O. Box
603, Beijing 100080, China
2 National Renewable Energy Laboratory, Golden, Colorado 80401,
USA
-
P7-21. Atomic and electronic structure of the C60/KBr(100)
surface: density-functional theory calculations
S. C. Jung1, M. H. Kang 1 Department of Physics, Pohang
University of Science and Technology, Pohang 790-784, Korea
P7-22. Behavior of boron into Si(100) by plasma source ion
implantation for ultra-shallow junctions
Woo-Jung Lee1, K. S. Cheong2, K. M. Kim3, Y. S. Lee1, S. K.
Rha2, W. J. Lee3
1 Department of Information Communication Engineering, Hanbat
National University, Korea
2 Department of Materials Engineering, Hanbat National
University, Korea. 3 Department of Advanced Materials Engineering,
Sejong University, Korea
P7-23. First-principles study on segregation and ordering at
Cu75Pt25(111) surface
K. Yuge1, A. Seko, A. Kuwabara, F. Oba, I. Tanaka 1 Department
of Materials Science and Engineering, Kyoto University, Kyoto,
Japan
P7-24 DFT studies of n-alkyl cyanobiphenyl nematogens on binding
to metal wire
A. Suvitha1, P. Murugan, H. Nejo, H. Mizuseki, Y. Kawazoe
1 Institute for Materials Research, Tohoku University, Senda
980-8577, Japan
P7-25. An investigation on CO/Pt(111) puzzle with two different
functionals: BLYP and PBE
M. Alaei, H. Gholizadeh, H. Akbarzadeh1
1 Dept. of Physics, Isfahan University of Technology, Isfahan,
Iran
P7-26. Ab initio study of electronic structure of the
CO-adsorbed Ge(100) surface
J. Ryou, D. Sung, S. Hong1
1 Department of Physics and Institute of Fundamental Physics,
Sejong University, Seoul 143-747, Korea
P8-01. Study of the full non-rigid group of
tetramethylethylene
Ali Moghani1
1 Department of Color Physics, Institute for Colorants Paint
&Coating (ICPC), Tehran, Iran
P8-02. Development of reaction time accelerated molecular
dynamics for investigating chemical reaction in
large-scale systems
H. Takaba1, S. Hayashi2 1, H. Zhong1, H. Malani 1,R. Sahnoun1,M.
Koyama1,H. Tsuboi1,
N. Hatakeyama1,A. Endou1,M. Kubo1,C. A. Del Carpio1,A. Miyamoto3
1 1 Department of Applied Chemistry, Graduate School of Engineering
Tohoku University, Japan 2 Hayashi Office, Japan 3 New Industry
Creation Hatchery Center Tohoku University, Japan
-
P8-03. Effects of energy dispersion of incident atoms on the
atomic structure of ta-C films: a molecular dynamics
study
K. S. Kim1 2, S. C. Lee1, K. R. Lee1, P. R. Cha2 1 Computational
Science Center, KIST, Seoul, Korea 2 School of Advanced Materials
Engineering, Kookmin University, Seoul, Korea
P8-04. Theoretical studies on pillared covalent organic
frameworks for the hydrogen storage material
Daejin Kim1, Dong Hyun Jung1, Seung-Hoon Choi1, Sang Beom Choi2,
Jihye Yoon2, Young Ho Jhon2,
Jaheon Kim2
1 Insilicotech Co. Ltd., Korea
2 Department of Chemistry, Soongsil University, Korea
P8-05. First-principles study on atomic and electronic
structures and quantum transport properties of solid
electrolyte
atomic switch
Z. C. Wang1 2, T. K. Gu1, T. Tada1 2, S. Watanabe1 2
1 Department of Materials Engineering, The University of Tokyo,
Tokyo, Japan
2 CREST, Japan Science and Technology Corporation, Saitama,
Japan
P8-06. Phase field simulation of the effects of anisotropic
grain boundary energy on 2-D grain growth
Shinwoo Kim1, Long-Qing Chen2, Seong Gyoon Kim3
1 Department of Materials Engineering, Hoseo University,
Korea
2 Department of Materials Science and Engineering, Penn State
University, USA
3 Department of Materials Science and Engineering, Kunsan
National University, Korea
P8-07. Electronic structures and phase stability of tantalum
mononitride : an ab nitio study
Tae-Eun Kim1, Won-joon Son2, Hyo-Shin Ahn1, Seokmin Shin2,
Seungwu Han1,
1 Department of Physics, Ewha Womans University, Seoul 120-750,
Korea
2 School of Chemistry, Seoul National University, Seoul 151-747,
Korea
P8-08. Structure and stacking-faults in Sr2Be2B2O7 Crystal
X. Y. Meng1, X. H. Wen1, G. L. Liu1
1 College of Sciences, Northeastern University, Shenyang 110004,
China
P8-09. First-principles calculations on the electronic
structures of PbTe with vacancies
H. S. Dow1, M. W. Oh2, B. S. Kim2, S. D. Park2, H. W. Lee2, D.
M. Wee1
1 Dept. of Material Science and Engineering, KAIST, Deajeon,
Rep. of Korea
2 AMARL, Korea Electrotechnology Research Institute, Changwon,
Rep. of Korea
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P8-10. Oxygen divacancy in perovskite oxides
Do Duc Cuong1, Jaichan Lee 1 School of Materials Science &
Engineering, SungKyunKwan University, Suwon 440-746, Korea
P8-11. Strengthening mechanism of bcc Cu precipitate in bcc Fe:
a molecular dynamics study
Jae-Hyeok Shim1, Young Whan Cho1, Brian D. Wirth2
1 Materials Science and Technology Research Division, Korea
Institute of Science and Technology, Seoul
136-791, Republic of Korea
2 Department of Nuclear Engineering, University of California,
Berkeley, CA 94720, USA
P8-12. Computational study of Sr under high pressure
A. Phusittrakool1, S. Vannarat1, T. Bovornratanaraks2, U.
Pinsook2
1 Large scale simulation research laboratory, NECTEC,
Thailand
2 Department of Physics, Chulalongkorn University, Thailand
P8-13. Simulated adsorption and diffusion of gases through
mesoporous materials by using a convective flow model
M. R. Othman1, J. Kim2 1 School of Chemical Engineering,
Universitiy Sains Malaysia, 14300 Nibong Tebal, Penang, Malaysia. 2
College of Environment and Applied Chemistry, Kyung Hee University,
Yongin, 449-701, Korea
P8-14. Phase transition of the Ge-Sb-Te(GST) ternary alloy
system for the phase-change memory
Jino Im1, Jae-Hyeon Eom1, Jin-Woo Jung2, Young-Gui Yoon2, Ki-Min
Park1, and Jisoon Ihm1
1 Department of Physics and Astronomy, Seoul National
University, Seoul, Korea 2 Department of Physics, Chuna-Ang
University, Seoul, Korea
P8-15. The dielectric properties of epitaxially strained
perovskites : a first-principles study
Ong Phuong Vu1, Jaichan Lee 1 Department of Materials Science
and Engineering, Sung Kyun Kwan University, Suwon, 440-746,
Korea
P8-16. First-principles study of Bi2Te3 with defects
M. W. Oh1, S. D. Park1, B. S. Kim1, D. M. Wee2, and H. W. Lee1 1
Advanced Materials and Application Research Laboratory, Korea
Electrotechnology Research Institute,
Korea 2 Department of Materials Science and Engineering, KAIST,
Korea
-
P8-17. Electron localization in oxygen-deficient CeO2
Xiaoping Han, Jaichan Lee1
1 Department of Materials Science and Engineering, SungKyunKwan
University, Suwon 440-746, Korea
P8-18. Thermal stabilities of caged silsesquioxane (POSS) by
first-principles calculations
H. Abe, R. Note, M. Takahashi, Y. Kawazoe
Institute for Materials Research, Tohoku University, Japan
P8-19. Potential profiles and current hysteresis mechanisms in
organic memory devices
J. H. Jung1, J. H. You1, T. W. Kim1
1 Advanced Semiconductor Research Center, Division of
Electronics and Computer Engineering,
Hanyang University, Seoul 131-791, Korea
P8-20. Mobilities in organic materials dependent on device sizes
and temperatures calculated by using a Monte-Carlo
smulation method
S. I. Song1, J. H. Jung1, T. W. Kim1
1 Advanced Semiconductor Research Center, Division of
Electronics and Computer Engineering,
Hanyang University, Seoul 131-791, Korea
P8-21. Temperature dependence of elastic properties in FCC
metals with a renormalized potential
R. Sahara1, H. Mizuseki1, K. Ohno2, Y. Kawazoe1
1 Institute for Materials Research, Tohoku University, Sendai,
980-8577, Japan
2 Yokohama National University, Japan
P9-01. Mechanical deformation of carbon nanotube by multiscale
simulations
Chan Hyun Park1, Ki-Jeong Kong1, Hyunju Chang1, Jong Youn Park2,
and Seyoung Im2
1 Korea Research Institute of Chemical Technology, KRICT, Korea
2 Department of Mechanical Engineering, Korea Advanced Institute of
Science and Technology, Korea
P9-02. Influence of surfactants on silica particle growth in
sol-precipiation process
Woo-Sik Kim1, Sung Min Kong1, Jong Min Kim2, Sang Mok Chang2,
Inho Kim3, Kyo-Seon Kim4,
Jin Soo Kim1
1 Department of Chemical Engineering, Kyunghee University
2 Department of Chemical Engineering, Dong-A University
3 Department of Chemical Engineering, Chungnam National
University,
4 Department of Chemical Engineering, Kangwon National
University
-
P9-03. Synthesis of SiO2/ZrO2 core-shell particles by sol-gel
process
Sung Kook Kim1, Jong Min Kim2, Sang Mok Chang2, Inho Kim3,
Kyo-Seon Kim4, Jin Soo Kim1,
Woo-Sik Kim1
1 Department of Chemical Engineering, Kyunghee University
2 Department of Chemical Engineering, Dong-A University
3 Department of Chemical Engineering, Chungnam National
University,
4 Department of Chemical Engineering, Kangwon National
University
P9-04. Computational analysis on particle growth of TiO2
photocatalysts in diffusion flame reactor
Piyabutr Sunsap1, Dong-Joo Kim1, Tawatchai Charinpanitkul2,
Woo-Sik, Kim3 and Kyo-Seon Kim1
1 Department of Chemical Engineering, Kangwon National
University, Korea 2 Center of Excellence in Particle Technology,
Faculty of Engineering, Chulalongkorn University, Thailand 3
Department of Chemical Engineering, Kyunghee University, Korea
P9-05. Numerical analysis on particle growth in pulsed SiH4
plasma process by discrete-sectional method Dong-Joo Kim1,
Tawatchai Charinpanitkul2, Woo-Sik Kim3 and Kyo-Seon Kim1 1
Department of Chemical Engineering, Kangwon National University,
Korea 2 Center of Excellence in Particle Technology, Faculty of
Engineering, Chulalongkorn University, Thailand 3 Department of
Chemical Engineering, Kyunghee University, Korea
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I2-1
Nanomagnetism in Spintronics Materials
G.P. Das Department of Materials Science,
Indian Association for the Cultivation of Science,
Jadavpur, Kolkata 700032, INDIA
E-mail: [email protected]
While charge transport in conventional electronics is a robust
property governed by semiclassical equations, spin-transport caused
by the relative imbalance between spin-up and spin-down electrons
is much more subtle, and governed purely by quantum mechanics.
Adding this spin degree of freedom to electronics leads to
significant improvement in the functionality as well as versatility
of the novel GMR and TMR based spintronics devices. In order to
have a microscopic understanding the origin of ferromagnetic (or
antiferromagnetic) coupling in the metal-based or
semiconductor-based spintronics materials, it is necessary to carry
out large scale density functional simulations coupled with model
Hamiltonian approach. In magnetic multilayers, confinement of
electrons in a quantum well formed in the nonmagnetic layer by the
spin-dependent potentials of the magnetic layers gives rise to the
GMR effect which is exploited in the magnetoelectronic devices.
More recently, a number of half-metallic ferromagnets based on
III-V and II-VI semiconductors as well as oxides and other
materials have been discovered, which are promising candidates as
spintronics materials. In this talk, I shall present an overview of
our current state of understanding of this emerging field, and
shall highlight our recent results on some specific systems
obtained using first-principles density functional
calculations.
-
I2-2
Computational nano-materials design for semiconductor
spintronics
K. Sato1, H. Katayama-Yoshida1 2 1Department of Computational
Nano-materials Design, 2Department of Condensed Matter Physics, The
Institute of
Scientific and Industrial Research, Osaka University, Osaka
567-0047, Japan
Tel: +81-66-879-8535, E-mail address:
[email protected]
Based upon ab initio electronic structure calculation by
Korringa–Kohn–Rostoker coherent-potential approximation (KKR-CPA)
method within the local-density approximation (LDA), we propose the
unified physical picture of magnetism and accurate calculation
method of Curie temperature (Tc) in dilute magnetic semiconductors
(DMSs) in II-VI and III-V compound semiconductors. The calculated
Tc based on the magnetic force theorem and Monte Carlo simulation
agree very well with he available experimental data for homogeneous
system, such as (Ga,Mn)As, (Ga,Mn)P, (Ga,Mn)N, (Ga,Cr)N, and
(Zn,Cr)Te.
We propose the crystal growth method for the three-dimensional
Dairiseki-phase and one-dimensional Konbu-phase, which are caused
by spinodal nano-decomposition. The spinodal nano-decomposition is
responsible for high-Tc (or high blocking temperature (TB)) phase
in the inhomogeneous DMS system. We design the position control
method by the seeding using the top-down nano-lithography, and the
shape control method by changing the vapor pressure in the
bottom-up nanotechnology using the self-organization in order to
fabricate the semiconductor nano-spintronics devices. We show the
new crystal growth method for nano-magnets with 100 Tera-bit/inch2
densities by using the thermal non-equilibrium crystal growth
methods such as MBE, MOCVD, or MOVPE. We also propose the new
methodology to go beyond LDA to describe the highly correlated
electron system by taking into account the self-interaction
correction (SIC) to the LDA. We compare the calculated electronic
structure with photoemission experiments and obtained very
reasonable agreement with the experimental data. If time is
available, we will discuss the computational nano-materials design
for a new class of ferromagnetic materials without transition
impurity such as C- or N-doped MgO, BaO, and CaO.
References (1) K. Sato, H. Katayama-Yoshida, Semicond. Sci.
Technol. 17 (2002) 367. (2) K. Sato, W. Schweika, P. H. Dederichs,
H. Katayama-Yoshida, Phys. Rev. B70, (2004) 201202 R.
(3) M. Toyoda, H. Akai, K. Sato and H. Katayama-Yoshida, Physica
B 376 (2006) 647. (4) Van An Dinh, M. Toyoda, K. Sato, and H.
Katayama-Yoshida, J. Phys. Soc. Japan, 75 (2006) 093705. (5) K,
Sato, H. Katayama-Yoshida, and P.H. Dederichs, Jpn. J. Appl. Phys.
44 (2005) L948-L951. (6) T. Fukushima, , K. Sato, H.
Katayama-Yoshida, and P. H. Dederichs, Jpn. J. Appl. Phys. 45
(2006) L416. (7) H. Katayama-Yoshida, K. Sato et. al., JMMM 310
(2007) 2070. (8) H. Katayama-Yoshida, K. Sato et. al., phys. stat.
sol. (a) 204 (2007) 15.
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I2-3
Design of Diluted Magnetic Semiconductor: Copper doped GaN
S.-C. Lee, K.-R. Lee, K.-H. Lee Computational Science Center,
Korea Institute of Science and Technology, Seoul, 130-650,
Korea
Tel: +82-2-958-5488, E-mail address: [email protected]
In diluted magnetic semiconductors (DMSs), according to Dietl et
al’s [1] approach, doped transition metal
(TM) ions produce the localized magnetic moments and give rise
to the spin splitting of valence band of host
semiconductors. The long range exchange interaction between the
TM ions and the delocalized hole
stabilizes the ferromagnetic alignment of TM ions and the spin
splitting of the valence band. The spin
polarized carriers are finally used for spin injection in
spintronic devices.
Theoretical studies that aimed to design a new DMS material have
focused mainly on the ferromagnetic
interaction between TM ions. [2-5] The high temperature
ferromagnetism, however, is a necessary condition
not a sufficient one: a TM doped semiconductor can be used for a
DMS only when the materials have spin
polarized carriers above room temperature.
In this authors study, electronic and magnetic properties of
various transition metals doped GaNs have been
investigated. Interestingly, the authors found that Cu doped GaN
was the most probable candidate that
satisfied the above mentioned criteria. The Fermi level of the
Cu doped system was located antibonding t2g
state in non-magnetic calculation. The system was spontaneously
spin polarized to reduce the number of
electrons in the antibonding state. The spin up electrons, which
is fully occupied, felt the stronger potential
from the core and the orbital of spin up electrons were
contracted. On the contrary, the spin down electrons,
which are not fully occupied, experienced the weaker potential
and then expanded. The hybridization
between the expanded spin down electrons and p-state of nitrogen
could be stronger and, as the result,
longer-ranged. Based on the studies of characteristics of
chemical bond and hybridization, the authors
suggested another DMS candidate material. The details will be
presented.
[1] T.Dietl,H.Ohno,F.matsukura,etal.,Science287,1019(2000).
[2]
K.Sato,P.H.Dederichs,H.Katayama-Yoshida,etal.,J.Phys.:Condens.Matter
16,S5491(2004).
[3]
M.Wierzbowska,D.Sanchez-Portal,andS.Sanvito,Phys.Rev.B70,235209(2004).
[4]
S.Sanvito,G.Theurich,andN.A.Hill,J.Supercond.15,85(2002).
[5]
S.Sanvito,P.Ordejon,andN.A.Hill,Phys.Rev.B63,165206(2001).
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O2-1
First-principles simulation of magnetoresistance of magnetic
tunnel junctions
Hyoung Joon Choi Department of Physics and IPAP, Yonsei
University, Korea
Tel: +82-2123-2608, E-mail address: [email protected]
We present a first-principles study of magnetoresistance of
magnetic tunneling junctions using a scattering-state method for
quantum conductance in nanostructures. A typical system of interest
consists of two semi-infinite ferromagnetic-metal blocks (Fe, Co,
and their alloys) separated by an ultra-thin oxide layer. The
thickness of the oxide layer is of nanometer-scale. In our method,
the self-consistent Hamiltonian is obtained using ab-initio
semi-core pseudopotentials and the local spin density approximation
(LSDA) to the density functional theory (DFT). The electronic
wavefunctions through the ultra-thin oxide layer, which are
expanded with localized orbitals, are obtained directly from the
Kohn-Sham equation, and then tunneling current is calculated from
the transmissions of the wavefunctions. In this talk, we will
discuss the tunneling resistance of Fe/MgO/Fe and other magnetic
tunnel junctions for various oxide thickness and parallel and
anti-parallel alignments of the magnetizations in the
ferromagnetic-metal blocks. Computational resource for this work is
provided by KISTI under the 8th Strategic Supercomputing Support
Program.
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I2-4
Intrinsic Current-Voltage Characteristics of Graphene Nanoribbon
Transistors: A First Principles Study
Qimin Yan1, Bing Huang1, Jie Yu1, Fawei Zheng1, Ji Zang2, Jian
Wu1,
Bing-Lin Gu1, Feng Liu2, and Wenhui Duan1 1 Department of
Physics, Tsinghua University, Beijing 100084, China
2 Department of Materials Science and Engineering, UniVersity of
Utah, Salt Lake City, Utah 84112
Tel: +86-10-6278-5577, E-mail address:
Graphene nanoribbons (GNRs) have recently attracted intensive
interests, because they are recognized as a new class of materials
in the carbon family as promising building blocks for molecular
electronic, optoelectronic, and spintronic devices. Using extensive
first-principles transport calculations, we determine the intrinsic
current-voltage characteristics of GNR-based field effect
transistor (FETs). We demonstrate that the GNR-FETs can exhibit
On/OFF ratios in the order of 103 to 104, subthreshold swing of 60
meV per decade, and transconductance of 9.5×103 Sm-1. These high
levels of performance are very similar to their counterpart FETs
made from single-walled carbon nanotubes (SWNTs). However, the
GNR-based devices will be potentially superior over SWNT-based
devices with better control in designing and constructing device
junctions with atomically smooth interface, and with ease of doping
by manipulating edge termination.
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I2-5
Electronic Transport in Graphitic Nanostructures with Structural
Defects under Bias and Gate Voltages
Y. Nakazawa1 3, S. Souma2 3, T. Yamamoto1 3, K. Watanabe1 3 1
Department of Physics, Tokyo University of Science, 1-3 Kagurazaka,
Shinjuku-ku, Tokyo162-8601, Japan
2 Department of Electric and Electronic Engineering, Graduate
School of Engineering, Kobe University,
1-1 Rokko-dai, Nada-ku, Kobe 657-8501, Japan 3 CREST, Japan
Science and Technology Agency, 4-1-8 Honcho, Kawaguchi, Saitama,
332-0012, Japan
Tel: +81-3-3260-4665, E-mail address:
[email protected]
Molecular electronics or nanoelectronics have been attracting
great interest recently. In particular, graphitic nanostructures,
such as carbon nanotubes (CNT) and graphene nano-ribbons (GNR) are
expected to have ideal electronic and mechanical properties for
nano-devices because of their ballistic-transport nature of
electrons and mechanical stiffness of hexagonal network of carbon.
However, it is necessary to understand the detailed electronic
transport properties of nonideal graphitic nanostructures, e.g.
those with imperfections such as structural defects or impurities
and simultaneously clarify the role of gate voltage on the
current-voltage characteristics to realize the nano-scale
field-effect-transistors.
Motivated by these above, we have investigated the electronic
transport properties of GNRs under bias voltages by the
self-consistent tight-binding method with the Nonequilibrium
Green’s function (NEGF) technique and those of CNTs with structural
defects under gate voltages by the density-functional theory (DFT)
together with the NEGF method.
We observed the linear-response I-V behavior within a certain
finite bias voltage range, above which the current abruptly levels
off. The mechanism of these I-V characteristics are successfully
explained by the energy band structures of GNRs.[1] The local
current distributions are found to be influenced dramatically even
by a single lattice vacancy located along the edge of GNR. We also
found that the zero-bias conductance of a CNT with a vacancy can be
controlled easily by tuning gate voltage. The physical origin of
the conductance change is attributed to the shift in the
defect-induced electronic level by the gate voltage. We will
present these results in detail and discuss the related phenomena
including current-induced forces acting on adatoms of CNTs in the
presentation.
References
[1] S. Souma, T. Yamamoto, and K. Watanabe, e-J. Surf. Sci.
Nanotech. 4, 78 (2006).
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O2-2
Electronic and magnetic properties of graphene nanoribbons
Young-Woo Son
Department of Physics, Konkuk University, Seoul, Korea
E-mail address: [email protected]
The recent fabrication of a single graphite layer opens a new
possibility in the area of nanoelectronics. These experimental
findings motivated us to study a novel one dimensional nanomaterial
- a graphene nanoribbon (GNR). Based on a first-principles
approach, we have established the scaling rules for electronic
energy bandgaps as a function of ribbon width. Both armchair and
zigzag edged GNRs, with homogeneous edges passivated with hydrogen,
are shown to have bandgaps, differing from the results of simple
tight-binding calculations or solutions of the Dirac’s equation
based on them. Our ab initio calculations show that the origin of
energy gaps for GNRs with armchair shaped edges arises from both
quantum confinement and the crucial effect of the edges. For GNRs
with zigzag shaped edges, gaps appear because of a staggered
sublattice potential on the hexagonal lattice due to edge
magnetizations. Our calculations also show that the magnetic
properties of nanoribbons can be controlled by electric fields. In
particular, half-metallicity is predicted in GNRs if in-plane
homogeneous electric fields are applied across zigzag shaped edges
of these systems. Such asymmetric electronic structure for each
spin originates from the fact that the spatially separated spin
polarized states with opposite spin orientations in the
semiconducting GNRs are shifted oppositely in energy by the applied
fields. This closes the gap associated with one spin orientation
and widens the other. The spin precession due to the spin-orbit
interaction in the transverse electric fields is shown to be
completely suppressed by the spin gap asymmetry so that the
predicted half-metallic behavior in these organic materials can be
measured in transport experiments with split-gates. This work has
been collaborated with M. L. Cohen and S. G. Louie at UC Berkeley
References
1. Y.-W. Son et al, Phys. Rev. Lett. 95, 216602 (2005).
2. Y.-W. Son, M. L. Cohen and S. G. Louie, Phys. Rev. Lett. 97,
216803 (2006).
3. Y.-W. Son, M. L. Cohen and S. G. Louie, Nature 444, 347
(2006). .
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I1-1
Method beyond the local density approximation: hybrid
functionals and GW
G. Kresse, M. Shishkin, M. Marsman, and J. Paier Computational
Materials Physics, Faculty of Physics,
University Wien, Sensengasse 8/1,A-1090 Wien, Austria2
Tel: + 43-1-4277-51411, E-mail address:
[email protected]
For semiconductor modeling, a major shortcoming of density
functional theory is that the predicted band gaps are usually
significantly too small. It is generally argued that this
shortcoming is related to the fact that density functional theory
is a ground state theory, and as such, it is not possible to
associate the one electron energies with the energy of quasi
particles. Although this fundamental objection is certainly true,
the modeling of the position of donor and acceptor levels in
semiconductors faces serious limitations with present density
functionals. Several cures to this problem have been suggested. A
particular attractive and fairly simple one is the inclusion of a
small fraction of the non-local exchange in the Hamiltonian (hybrid
functionals). This approach leads to sensible band gaps for most
semiconductors, but fails for ionic solids. A more reliable
approach is via many-electron Green's function techniques, which
have made tremendous advances in recent years. Here GW calculations
in various flavors are presented for small gap and large gap
systems, comprising typical semiconductors (Si, SiC, GaAs, GaN,
ZnO, ZnS, CdS and AlP), small gap semiconductors (PbS, PbSe, PbTe),
insulators (C, BN, MgO, LiF) and noble gas solids (Ar, Ne). The
general finding is that single shot G0W0 calculations based on
wavefunctions obtained by conventional density functional theory
yield too small band gaps, whereas G0W0 calculations following
hybrid functional calculations tend to overestimate the band gaps
by roughly the same amount. This is at first sight astonishing,
since the hybrid functionals yield very good band gaps themselves.
The contradiction is resolved showing that the inclusion of the
attractive electron-hole interactions (excitonic effects) are
required to obtain good static and dynamic dielectric functions
using hybrid functionals. The corrections are usually incorporated
in GW using "vertex corrections", and in fact inclusion of these
vertex corrections rectifies the predicted band gaps. Finally, in
order to remove the dependency on the initial wavefunctions,
selfconsistent GW calculations are presented, again including an
approximate treatment of vertex corrections. The results are in
excellent agreement with experiment, with a few percent deviations
for all considered materials.
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I1-2
First-principles methods applicable to the excited states of
materials
Kaoru Ohno1, Soh Ishii1, and Yoshifumi Noguchi2
1 Department of Physics, Yokohama National University,
79-5 Tokiwadai, Hodogaya, Yokohama 240-8501, Japan 2
Computational Materials Science Center, National Institute for
Materials,
1-2-1 Sengen, Tsukuba 305-0047, Japan
Tel: +81-45-339-4254, E-mail address:[email protected]
In this talk, we will present our recent results obtained by a
new first-principles T-matrix theory applicable to
strongly correlated systems and electronic excited states of
clusters and nanomaterials. It is the two-particle
Green’s function approach that gives the optical absorption
spectra of atoms in the vacuum and crystals [1],
the double ionization energy spectra [2], the two-particle wave
functions [3], and Auger spectra [4] of
atoms and molecules, and the on-site Coulomb energy U of
molecular Mott insulators such as radical 1,3,5-
trithia-2,4,6-triazapentalenyl (TTTA) [5] and (BEDT-TTF)2 salts
[6].
References
[1] K. Ohno, M. Furuya, S. Ishii, Y. Noguchi, S. Iwata, Y.
Kawazoe, S. Nagasaka, T. Yoshinari and Y.
Takahashi, “First Principles Calculations of Optical Absorption
Spectra of Atoms in the Vacuum and
Crystals”, Comp. Mater. Sci. 36 125-129 (2006).
[2] Y. Noguchi, Y. Kudo, S. Ishii and K. Ohno, “First-Principles
T-matrix Calculations of Double Ionization
Energy Spectra of Atoms and Molecules”, J. Chem. Phys. 123,
144112;1-5 (2005).
[3] Y. Noguchi, S. Ishii and K. Ohno, “Two-particle distribution
functions and short-range electron
correlations of atoms and molecules by first principles T-matrix
calculations”, J. Chem. Phys. 125, 114108;1-
6 (2006).
[4] Y. Noguchi, S. Ishii, K. Ohno, I. Solovyev, and T. Sasaki,
“First principles T-matrix calculations
for Auger spectra of hydrocarbon systems”, to be submitted in J.
Chem. Phys.
[5] K. Ohno, Y. Noguchi, T. Yokoi, S. Ishii, J. Takeda, and M.
Furuya, “Significant reduction of on-site
Coulomb energy U due to short-range correlation in an organic
Mott insulator”, ChemPhysChem 7 (8) 1820-
1824 (2006).
[6] K. Ohno, Y. Noguchi, T. Yokoi, S. Ishii, I. Solovyev, and T.
Sasaki, “First principles determination of on-
site Coulomb energy U of κ-(BEDT-TTF)2 salts”, in
preparation.
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I1-3
O(N) LDA+U Method for Large Scale Electronic Structure
Calculations*
Jaejun Yu Department of Physics & Astronomy and Center for
Strongly Correlated Materials Research,
Seoul National University, Seoul 151-747, Korea
Recent advances in the synthesis of transition-metal oxide
nanoparticles and eptaxially grown oxide superlattices have
attracted great interests due to their technological applications
to catalysis, sensors, ultrahigh-density storages, and electronic
devices to name a few. Understanding the physical properties of
nanostructures containing transition metal atoms often requires a
detailed knowledge on the electronic, magnetic, and structural
configurations of such materials due to the strong Coulomb
interactions at the metal atom sites. As a step toward
understanding the structural, electronic, and magnetic properties
of metal oxide nanostructures, we have developed the LDA+U (local
density approximation + on-site Coulomb interaction U) code based
on the state-of-the-art linear combination of pseudo-atomic orbital
LCPAO method, [1] which is suitable for large-scale O(N) electronic
structure calculations based on the density functional theory. By
introducing a dual representation of the occupation number matrix
instead of the on-site or full representations, the formalism was
modified to be consistent with a non-orthogonal LCPAO basis in
regard to the sum rule of the total number of electrons. The
benchmark results are in good agreement with previous theoretical
and experimental studies. We have carried out calculations for
transition metal oxide clusters, surfaces, defects, and
superlattices. Our results demonstrate that a proper description of
on-site Coulomb interactions at the transition metal sites is
essential in understanding the electronic and magnetic properties
of large scale transition-metal oxide systems. Our LDA+U
implementation with the O(N) method is proposed to be a promising
approach for the study of large-scale material systems consisting
of localized correlated electrons.
[1] OPENMX code, http://www.openmx-square.org/ * This work is
done in collaboration with M. J. Han, H. Jeong, J. H. Lee, D.-G.
Kim, H. Jin, J. Y. Kim (SNU),
and T. Ozaki (RICS).
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O1-1
Toward the numerically accurate first-principles calculation of
nanodevice
charge transport properties: The case of alkane single-molecule
junction
Yong-Hoon Kim1
1 Department of Materials Science and Engineering, University of
Seoul, Korea
Tel: +82-2-2210-5724, E-mail address: [email protected]
With the continued miniaturization of conventional silicon-based
electronic devices and the development of novel device candidates,
it is becoming more important to understand and predict the charge
transport characteristics of nano-scale junctions using
first-principles computational methods. Matrix Green's function
(MGF) approach has been widely adopted for this purpose [1],
because it provides a straightforward and rigorous method to reduce
the originally intractable semi-infinite problem into a finite
manageable one and to incorporate incoherent transport processes
with phase-breaking scattering. Employing MGF is also
computationally advantageous, because it can be easily incorporated
into localized basis set density-functional theory (DFT) codes.
Applying the methodology we have recently developed [2], we here
compute the charge transport properties of single alkane molecules
thiol-bridged to Au electrodes, and compare with recent experiments
that made significant progresses in the past several years [3]. We
will describe several measures to ensure the numerical accuracy of
the calculation, and particularly emphasize the discrepancies with
other computational methods [4,5]. References
1. S. Datta, Quantum Transport: Quantum trasport: Atom to
transistor, (Cambridge Uni- versity Press, Cambridge, 2005). 2.
Y.-H. Kim et al., Phys. Rev. Lett. 94, 156801 (2005); Phys. Rev. B
73, 235419 (2006). 3. S. M. Lindsay and M. A. Ratner, Adv. Mater.
19, 23 (2007). 4. C.-C. Kaun and H. Guo, Nano Lett. 3, 1521 (2003).
5. K.-H. Müller, Phys. Rev. B 73, 045403 (2006).
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O1-2
The Equivalent Potential of Water Molecules for Electronic
Structure of Protein
Haoping Zheng
Pohl Institute of Solid State Physics, Tongji University,
Shanghai 200092, P R China
Tel: +86-021-65981709, E-mail address:
[email protected]
The knowledge of electronic structure is essential for
understanding the properties and functions of a
protein. Up to day, the electronic structures of four proteins
with five three-dimensional structures have been obtained by the
“Self-consistent cluster-embedding calculation (SCCE)”1,2. The
former calculations did not include solvent influence due to
limited computational conditions and reasonable approximation. In
order to make the calculation more reliable, however, it is
necessary to construct an equivalent potential of water molecules,
which must be simple, easy-use, effective and with little
additional computational effort.
For the electronic structure calculation of proteins, we only
need to construct the equivalent potentials of 20 amino acids—the
building block of protein. Five amino acids have been calculated by
our group successfully, they are cysteine (Cys), lysine (Lys),
glutamic acid (Glu¯), histidine (His) and alanine (Ala)3-6. The
work of constructing the equivalent potential of an amino acid
consists of three steps. First, the geometric structure of the
amino acid + nH2O system is determined using the “free cluster
calculation”. Second, based on the geometric structure obtained in
the first step, the electronic structure of amino acid with the
potential of water molecules is calculated using the
“self-consistent cluster-embedding (SCCE) method”. Third, the water
molecules of the second step are replaced by dipoles made up of
point charges. The dipoles are adjusted so the electronic structure
of the amino acid with the potential of dipoles is close to that
obtained in the second step. Thus the equivalent potential of water
molecules for the electronic structure of an amino acid is
established using the dipoles made up of point charges.
The results show that the effect of water molecules on the
electronic structure of an amino acid can be simulated by simple
dipole potential. The dipole potentials simulating the potentials
of water molecules on other 15 amino acids are being constructed.
The results will be directly applied to the electronic structure
calculation of protein in solution.
References
1. Haoping Zheng, Phys. Rev. E 62, 5500 (2000). 2. Haoping
Zheng, Phys. Rev. E 68, 051908 (2003). 3. X. Wang, H. Zheng, and C.
Lee, The European Physical Journal B 52, 255 (2006). 4. C. Li, H.
Zheng, and X. Wang, Science in China G 50, 15 (2007). 5. C. Li, H.
Zheng and X. Wang, Journal of Physics: Condensed Matter 19, 116102
(2007). 6. T. Zhang, H. Zheng, and S. Yan, J. Computational
Chemistry, 28, 1848 (2007).
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I4-1
First Principles Investigation of Defects at Semiconductor-Oxide
Interfaces
Alfredo Pasquarello1,2
1 Ecole Polytechnique Fédèrale de Lausanne (EPFL), Institute of
Theoretical Physics, CH-1015 Lausanne, Switzerland
2 Institut Romand de Recherche Numérique en Physique des
Matériaux (IRRMA), CH-1015 Lausanne, Switzerland
Tel: +41-21-693-4416, E-mail address:
[email protected]
The replacement of SiO2 with an oxide of higher dielectric
constant (high-k) has dramatically brought to the forefront our
need for developing a more extended understanding of the atomic and
electronic properties of typical defects in the new oxides. It is
natural to turn to first-principles modeling approaches to