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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)

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Presentation on theme: "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)"— Presentation transcript:

1 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-

2 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

3 FAX :

4 AB INITIO CALCULATIONS PHYSICAL MECHANISM VIRTUAL TEST MATERIAL Experiment QUANTIZATION of MECHANISM FUNCTIONAL VERIFICATION ANALYSIS of RESULTS VERIFICATION  触媒デザイン  反応プロセスデザイン

5 Dr.Emi Minamitani 南谷英美 Real space observation of Kondo effect and RKKY interaction Numerical Renormalization Group Numerical Renormalization Group

6 Results, the separation dependence of the RKKY interaction Spin-spin correlation function shows the oscillatory behavior due to the RKKY interaction in 2D. The strongest FM interaction at k F R 12 =0.9 The strongest AF interaction at k F R 12 =2.5 Parameters are set as FM AF

7 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

8 The trimer problem N. T. M. Hoa, W. A. Diño, and H. Kasai: J. Phys. Soc. Jpn. 81 (2012) Yosida-Kondo dominant regime Magnetic frustration regime

9 Transition in the trimer system N. T. M. Hoa, W. A. Diño, and H. Kasai: J. Phys. Soc. Jpn. 81 (2012) Critical crossover

10 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

11 Spin polarized GGA Fe Thin Film on Cu(111) EFEF Majority spin Minority spin Surface state

12 Surface Spintronics Device (PCT2004) Surface Spintronics Device (PCT2004) Spin Switch Device Spin Memory Device Spin Switch Device Spin 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,

13 SURFACE-SPINTRONICS DEVICE Patent No.: US 7,432,573 B2 Date of Patent: Oct. 7, 2008 Inventors: Hideaki Kasai, Osaka (JP); Hiroshi Nakanishi, Osaka (JP); Tomoya Kishi, Hyogo (JP) PCT No.: PCT/JP2004/ CMD: Case Study

14 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 Esca ño D3 O2O2 anions/noble metals bimetallic surfaces Nanostructures/CNT “I am working on gas-metal surface interaction and diffusion in nanostructures/CNT composites.”

15 O 2 trajectories O 2 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 (2009) on Pt/Fe: No barrier! Potential energy curves for O 2 dissociative adsorption on Pt/Fe(001) and Pt(001) Low O ad binding Pt/Fe Pt O 2 dissociative adsorption b-h-b Potential energies are relative to gas phase O 2 and isolated slab. Adsorbed: O-O distance 2.80 Å O-Pt distance 1.30 Å TS O-O distance 1.30 Å O-Pt distance 2.80 Å E ac on Pt = 0.16eV Bradley, J. M.; Guo, X. C.; Hopkinson, A.; King, D. A. J. Chem. Phys. 1996, 104, 11. (exp)

16 Hirofumi Kishi D3 Resistance Random Access Memory : RRAM RRAM の抵抗変化の解明 ① ② A

17 Design of non- precious metal fuel cell electrode materials Mohammad Kemal Agusta D3


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