Screened full-potential KKR calculations for iron compounds, based on the generalized-gradient approximation

被引：3

作者：

Hoshino, T.

Asato, M.

Nakamura, T.

Zeller, R.

Dederichs, P. H.

机构：

[1] Shizuoka Univ, Fac Engn, Dept Appl Phys, Hamamatsu, Shizuoka 4328561, Japan

[2] Tokyo Metropolitan Coll Technol, Dept Gen Educ, Shinagawa Ku, Tokyo 1400011, Japan

[3] Forschungszentrum Julich, Inst Festkorperforsch, D-52425 Julich, Germany

来源：

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | 2004年 / 272卷

关键词：

density-functional theory; PW91-GGA; screened full-potential KKR Green's function method; Fe4N;

D O I：

10.1016/j.jmmm.2004.02.009

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The magnetic properties of Fe4N are studied by the screened full-potential Korringa-Kohn-Rostoker (SFPKKR) band-structure calculation method combined with the generalized-gradient approximation of density-functional theory. The present calculations reproduce very well the experimental equilibrium lattice parameter (a) and magnetic moments (MMs); the Fe-N bonding drastically changes its character from a strong bonding one (of small MMs) to a weak bonding one (of large MMs) around the lattice parameter (similar to 6.96 a.u.) being a little bit shorter than a: (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：E231 / E232

页数：2

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