Electronic structure, equilibrium and magnetic properties of Ni2MnGe:: Ab initio study

被引：20
|
作者：
Pugaczowa-Michalska, Maria [1 ]
机构：
[1] Polish Acad Sci, Inst Mol Phys, PL-60179 Poznan, Poland
来源：
JOURNAL OF ALLOYS AND COMPOUNDS | 2007年 / 427卷 / 1-2期
关键词：
transition metal alloys and compounds; magnetically ordered materials; electronic band structure; electronic properties; crystal binding and equation of states;
D O I：
10.1016/j.jallcom.2006.03.036
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The electronic structure and magnetic properties of Ni2MnGe in the cubic L2(1) structure are studied using the full-potential non-orthogonal local-orbital minimum basis method (FPLO). The total energy calculations clearly favour the ferromagnetic ground state. The theoretical lattice parameter obtained from the dependence of the total energy on the lattice parameter is in agreement with experimental one. The considerable influence of Mn and Ni 3d electronic states on the formation of the majority and the minority bands of Ni2MnGe are discussed. The pressure-volume relation is reported. The study of the pressure effect on the electronic structure and the magnetic moment predicted the linear decrease of the total magnetic moment from the ambient pressure to the 19.7 GPa. (c) 2006 Elsevier B.V. All rights reserved.
引用
收藏
页码：54 / 60
页数：7
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