Calculation of electronic energy and density of state of iron-disilicides using a total-energy pseudopotential method, CASTEP

被引：47

作者：

Imai, Y ^{[1
]}

Mukaida, M ^{[1
]}

Tsunoda, T ^{[1
]}

机构：

[1] Natl Inst Mat & Chem Res, Dept Inorgan Mat, Tsukuba, Ibaraki 3058565, Japan

来源：

THIN SOLID FILMS | 2001年 / 381卷 / 02期

关键词：

FeSi2; electronic energy; Fermi level;

D O I：

10.1016/S0040-6090(00)01740-5

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Electronic energies of alpha-, beta-, and gamma -FeSi2 were calculated so as to elucidate the possibility of the prediction of phase stability by a quantum-mechanical calculation using a total-energy pseudopotential code, CASTEP. It was properly predicted that the beta -phase is more stable than alpha- and gamma -FeSi,. The effect of the non-stoichiometry of beta -FeSi2 and doping elements (Mn, Cr, Co, and Ni) on the Fermi energy was also discussed. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：176 / 182

页数：7

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