Top Banner
Hideaki Kasai Department of Precision Science and Technology & Applied Physics Osaka University, Japan コココココココココココココココココココ ココココココココココココココ コココ ココ ココ コ ココ ココ コ コ ココ コ ココ ココ 2012316()-317() コココココココココココ Computational Materials Design –from basics to applications-
17

Hideaki Kasai Department of Precision Science and Technology & Applied Physics

Feb 24, 2016

Download

Documents

nascha

Hideaki Kasai Department of Precision Science and Technology & Applied Physics Osaka University, Japan. 「コンピューティックスによる物質デザイン:複合相関と非平衡ダイナミクス」研究会  2012年3月16日(金)-3月17日(土)  東京大学本郷キャンパス Computational Materials Design –from basics to applications-. - PowerPoint PPT Presentation
Welcome message from author
This document is posted to help you gain knowledge. Please leave a comment to let me know what you think about it! Share it to your friends and learn new things together.
Transcript
Page 1: Hideaki Kasai  Department of Precision Science and Technology & Applied Physics

Hideaki Kasai Department of Precision Science and Technology & Applied Physics

Osaka University, Japan

「コンピューティックスによる物質デザイン:複合相関と非平衡ダイナミクス」研究会 

2012年3月16日(金)-3月17日(土) 

東京大学本郷キャンパス

Computational Materials Design –from basics to applications-

Page 2: Hideaki Kasai  Department of Precision Science and Technology & Applied Physics

Spin Manipulation at Surfaces

1. Kondo Effect and Influence of the RKKY Interaction (Magnetic Dimer, Trimer)

2. Surface-Spintronics Device Magnetic Layer (Fe) on Non-Magnetic Substrate (Cu)

3. Catalyst for Oxygen Reduction Reaction Non-Magnetic Layer (Pt) on Magnetic Substrate (Fe)

Effect of Oxygen Vacancy

4. Resistance Random Access Memory

Page 3: Hideaki Kasai  Department of Precision Science and Technology & Applied Physics

FAX: 06-6879-7859

Page 4: Hideaki Kasai  Department of Precision Science and Technology & Applied Physics

AB INITIOCALCULATIONS

PHYSICAL MECHANISM

VIRTUAL TEST MATERIAL

Experiment

QUANTIZATION ofMECHANISM

FUNCTIONALVERIFICATION

ANALYSIS ofRESULTS

VERIFICATION

触媒デザイン 反応プロセスデザイン

Computational Materials Design® (CMD®)

Page 5: Hideaki Kasai  Department of Precision Science and Technology & Applied Physics

Magnetic atoms on metal surface

Dr.Emi Minamitani 南谷英美

Real space observation of Kondo effect and RKKY interaction

Numerical Renormalization Group

Kondo effect & local spin interaction

Page 6: Hideaki Kasai  Department of Precision Science and Technology & Applied Physics

Results, the separation dependence of the RKKY interaction

Spin-spin correlation function shows the oscillatory behavior due to the RKKY interaction in 2D. )( 12

221 RkJSS F

DRKKY

The strongest FM interaction at kFR12=0.9

The strongest AF interaction at kFR12=2.5

)(041.0),(3.0 eVeVU Parameters are set as

FM

AF

Page 7: Hideaki Kasai  Department of Precision Science and Technology & Applied Physics

Nghiem Thi Minh Hoa

Magnetic adatoms on a metal surface:

- Kondo effect at a single adatom

+- RKKY, and direct interaction between

adatoms- Dimer-

Magnetic order?Frustration?

–Trimer- D3

Page 8: Hideaki Kasai  Department of Precision Science and Technology & Applied Physics

The trimer problem

N. T. M. Hoa, W. A. Diño, and H. Kasai: J. Phys. Soc. Jpn. 81 (2012) 023706

t13

t12

R12

R13

Yosida-Kondo dominant regime

Magnetic frustration regime

Page 9: Hideaki Kasai  Department of Precision Science and Technology & Applied Physics

Transition in the trimer system

N. T. M. Hoa, W. A. Diño, and H. Kasai: J. Phys. Soc. Jpn. 81 (2012) 023706.

Critical crossover

Page 10: Hideaki Kasai  Department of Precision Science and Technology & Applied Physics

Dr. Tomoya Kishi (KOBELCO, Kobe Steel Co.)

博士論文

表面ナノ構造の磁性と伝導性に 関する理論的研究 (2005)

Magnetic and Transport Properties of Surface Nano-Structures

Page 11: Hideaki Kasai  Department of Precision Science and Technology & Applied Physics

-2

-1.5

-1

-0.5

0

0.5

1

1.5

2

0 0.1 0.2 0.3 0.4 0.5Spin polarized GGA

Fe Thin Film on Cu(111)

EF

Majority spin

Minority spin

Surface state

Surface state

Page 12: Hideaki Kasai  Department of Precision Science and Technology & Applied Physics

         Surface Spintronics Device (PCT2004)

Spin Switch DeviceSpin Memory Device

Ballistic Spin Circuit (BSC)

① 膜厚が数原子層分の鉄原子薄膜、② 鉄原子薄膜を支える(111)面を上面にした銅薄膜③ 銅薄膜支持バッファー層基板、④ スピン伝導ドレイン端子、⑤ スピン伝導ソース端子、

Spin Flip

特願2003-179726号 ,

Page 13: Hideaki Kasai  Department of Precision Science and Technology & Applied Physics

SURFACE-SPINTRONICS DEVICE

Patent No.: US 7,432,573 B2Date of Patent: Oct. 7, 2008

Inventors: Hideaki Kasai, Osaka (JP);Hiroshi Nakanishi, Osaka (JP); Tomoya Kishi, Hyogo (JP)

PCT No.: PCT/JP2004/009226

CMD: Case Study

Page 14: Hideaki Kasai  Department of Precision Science and Technology & Applied Physics

Quantum Simulation and Design of Novel Catalytic Materials for Energy Applications  

新規高効率エネルギー技術開発のための量子シミューレション・マテリアル・デザイン

Mary Clare Escaño D3

O2

anions/noble metals

bimetallic surfaces

Nanostructures/CNT

“I am working on gas-metal surface interaction and

diffusion in nanostructures/CNT

composites.”

Page 15: Hideaki Kasai  Department of Precision Science and Technology & Applied Physics

O2 trajectories

O2 dissociative adsorption favors bridge-

hollow-bridge (b-h-b) configuration on both

systems (Pt and PtFe) – direct dissociation

mechanism in agreement with experiment.

MC Escano, H. Nakanishi, H. Kasai JPC 113 52 (2009)

0.80 1.30 1.80 2.30 2.80 3.30 -2.80

-2.40

-2.00

-1.60

-1.20

-0.80

-0.40

0.00

0.40

Pt(001)

Pt/Fe

Reaction coordinate (Å)

PE (e

V) on Pt/Fe: No barrier!

Potential energy curves for O2 dissociative adsorption on Pt/Fe(001) and Pt(001)

Low Oad binding

Pt/Fe

Pt

O2 dissociative adsorption

b-h-b

Potential energies are relative to gas phase O2 and isolated slab.

Adsorbed:O-O distance 2.80ÅO-Pt distance 1.30 Å

TSO-O distance 1.30ÅO-Pt distance 2.80 Å

Eac on Pt = 0.16eV

Bradley, J. M.; Guo, X. C.; Hopkinson, A.; King, D. A. J. Chem. Phys. 1996, 104, 11. (exp)

Page 16: Hideaki Kasai  Department of Precision Science and Technology & Applied Physics

Hirofumi   Kishi D3

Resistance Random Access Memory : RRAM

RRAM の抵抗変化の解明

A

Page 17: Hideaki Kasai  Department of Precision Science and Technology & Applied Physics

• Design of non-precious metal fuel cell electrode materials

Mohammad Kemal Agusta D3