2010 Fiscal Year Final Research Report
AB-INITIO CALCULATIONS FOR DEFFECT EFFECT OF EIECTRONIC AND MAGNETIC STRUCTURES OF HEUSLER ALLOYS
| Project/Area Number |
20560614
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Physical properties of metals
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| Research Institution | Shizuoka University |
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Principal Investigator |
HOSHINO Toshiharu Shizuoka University, 創造科学技術大学院, 教授 (70157014)
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| Co-Investigator(Kenkyū-buntansha) |
FUJIMA Nobuhisa 静岡大学, 工学部, 教授 (30219042)
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| Co-Investigator(Renkei-kenkyūsha) |
ASATO Mituhiro 新居浜工業高等専門学校, 数理科, 準教授 (20353261)
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| Project Period (FY) |
2008 – 2010
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| Keywords | ホイスラー合金 / 第一原理計算 / 密度汎関数法 / 一般化密度勾配近似 / Screened Full-potential KKR,内部エネルギー / 実空間クラスター展開 / 格子欠陥 |
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| Research Abstract |
Using ab-initio calculations for Co_2MnZ(Z=Na-S), Ni_2MnAl, and Ru_2MnSi with and without defects, we discussed how to understand the discrepancies between the band calculation and experimental results. We also examined the accuracy of our cluster expansion for total energies.
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