1 / 17

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-.

nascha
Download Presentation

Hideaki Kasai Department of Precision Science and Technology & Applied Physics

An Image/Link below is provided (as is) to download presentation Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author. Content is provided to you AS IS for your information and personal use only. Download presentation by click this link. While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server. During download, if you can't get a presentation, the file might be deleted by the publisher.

E N D

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 Vacancy4. Resistance Random Access Memory

  3. FAX：06-6879-7859

  4. Computational Materials Design®(CMD®) Experiment • 触媒デザイン • 反応プロセスデザイン AB INITIO CALCULATIONS FUNCTIONAL VERIFICATION ANALYSIS of RESULTS VIRTUAL TEST MATERIAL PHYSICAL MECHANISM VERIFICATION QUANTIZATION of MECHANISM

  5. Dr.Emi Minamitani南谷英美 Magnetic atoms on metal surface Kondo effect & local spin interaction Real space observation of Kondo effect and RKKY interaction 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 kFR12=0.9 The strongest AF interaction at kFR12=2.5 FM AF Parameters are set as

  7. Magnetic adatoms on a metal surface: • Kondo effect at a single adatom • + • RKKY, and direct interaction between adatoms • Dimer- • Magnetic order? • Frustration? • –Trimer- Nghiem Thi Minh Hoa D3

  8. The trimer problem Yosida-Kondo dominant regime Magnetic frustration regime N. T. M. Hoa, W. A. Diño, and H. Kasai: J. Phys. Soc. Jpn. 81 (2012) 023706

  9. Transition in the trimer system Critical crossover N. T. M. Hoa, W. A. Diño, and H. Kasai: J. Phys. Soc. Jpn. 81 (2012) 023706.

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

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

  12. Surface Spintronics Device (PCT2004) 特願２００３－１７９７２６号, 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 Switch Device Spin Memory Device Spin Flip

  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/JP2004/009226 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 anions/noble metals Nanostructures/CNT O2 bimetallic surfaces “I am working on gas-metal surface interaction and diffusion in nanostructures/CNT composites.” Mary Clare Escaño D3

  15. O2 dissociative adsorption Potential energy curves for O2 dissociative adsorption on Pt/Fe(001) and Pt(001) O2 trajectories Eac on Pt = 0.16eV Pt/Fe on Pt/Fe: Nobarrier! b-h-b Pt Low Oad binding Potential energies are relative to gas phase O2 and isolated slab. O2 dissociative adsorption favors bridge-hollow-bridge (b-h-b) configuration on both systems (Pt and PtFe) – direct dissociation mechanism in agreement with experiment. Adsorbed: O-O distance 2.80Å O-Pt distance 1.30 Å TS O-O distance 1.30Å O-Pt distance 2.80 Å Bradley, J. M.; Guo, X. C.; Hopkinson, A.; King, D. A. J. Chem. Phys. 1996, 104, 11. (exp) MC Escano, H. Nakanishi, H. Kasai JPC 113 52 (2009)

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

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

More Related