First-principles calculations on the electronic structure of FeS

被引：5
|
作者：
Koutti, L [1 ]
Bengone, O [1 ]
Hugel, J [1 ]
机构：
[1] Univ Metz, IPC, LPLI, Grp Struct Elect Milieux Denses, F-57078 Metz 3, France
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2000年 / 17卷 / 2-4期
关键词：
magnetically ordered materials; electronic band structures; electronic states;
D O I：
10.1016/S0927-0256(00)00017-3
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Spin-polarized first-principles band structure calculations have been performed for antiferromagnetic FeS. The experimental band gap of 0.04 eV is not opened in the local spin density approximation (LSDA) density of states but a marked dip appears at the Fermi energy located within the t(2g) minority subband. The result is a consequence of the octahedral surroundings which split the minority t2g states into one low-lying state and two degenerate states higher in energy. The dip can be enlarged to a small gap for very low U values when the Hubbard correction is employed. The calculated magnetic moment of 3.5 mu(B), is close to the value of 4 mu(B), deduced from the ionic model. The density of states (DOSs) compares satisfactorily with the photoemission and bremsstrahlung isochromat spectroscopy (BIS) spectra. (C) 2000 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：169 / 173
页数：5
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