2014 Fiscal Year Final Research Report
GGA-FPKKR Calculations for Electronic and Magnetic Structures of Transition-metal Silicides
Project/Area Number |
24560801
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Research Category |
Grant-in-Aid for Scientific Research (C)
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Allocation Type | Multi-year Fund |
Section | 一般 |
Research Field |
Physical properties of metals
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Research Institution | Shizuoka University |
Principal Investigator |
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Co-Investigator(Kenkyū-buntansha) |
FUJIMA Nobuhisa 静岡大学, 工学研究科, 教授 (30219042)
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Co-Investigator(Renkei-kenkyūsha) |
ASATO Mituhiro 新浜工業高等専門学校, 数理科, 教授 (20353261)
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Project Period (FY) |
2012-04-01 – 2015-03-31
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Keywords | 第一原理計算 / Screend-FPKKR / 密度汎関数法(GGA) / 遷移金属シリサイド / 磁性 / 電気伝導性 / ハーフメタル / 格子歪 |
Outline of Final Research Achievements |
It is well known experimentally that the cubic B20 structure transition metal monosilicides XSi(X=Cr,Mn,Fe,Co) exhibits a wide variety of magnetic and transport behavior, such as CrSi(non-magnetic(NM) metal), MnSi(ferromagnetic(FM) metal), FeSi(NM semiconductor with a small gap), and CoSi(NM semimetal). It is also known that the mixtures Fe(1-c)Co(c)Si of FeSi and CoSi become FM at intermediate concentrations although both extrema are NM. It is recently shown that the Fe(1-c)Co(c)Si disordered alloys present a remarkable behavior of half-metallicity in the Fe-rich region. We successfully reproduced the fundamental features of the magnetic and electronic properties of XSi and Fe(1-c)Co(c)Si, using ab-initio calculations based on the GGA in the density functional theory and the full-potential Korringa-Kohn-Rostoker Green's function method. We also studied the lattice distortion effect around impurities in Fe, as a preparation for the study of the distortion effect in the prsent systems.
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Free Research Field |
物性理論、計算物理
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