FAST LMTO-CPA METHOD FOR ELECTRONIC-STRUCTURE CALCULATIONS OF DISORDERED ALLOYS - APPLICATION TO CU-NI AND CU-AU SYSTEMS

被引：41
|
作者：
ABRIKOSOV, IA
VEKILOV, YH
RUBAN, AV
机构：
[1] Moscow Institute of Steel and Alloys, Moscow
来源：
PHYSICS LETTERS A | 1991年 / 154卷 / 7-8期
关键词：
D O I：
10.1016/0375-9601(91)90042-7
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
We introduce a new version of the linear-muffin-tin-orbital method for the coherent potential approximation (LMTO-CPA), which is based on a generalization of the LMTO Green function method for random alloys. The solution of the CPA equation and the Brillouin zone integration are performed simultaneously. A uniform k-point mesh is used for this purpose. The method is fully charge and CPA self-consistent. The method has been tested by electronic structure calculations for Cu-Ni alloys. The self-consistent spectra and charge transfer are also obtained for Cu-Au alloys, and the behavior of the Au 5d-band is investigated.
引用
收藏
页码：407 / 412
页数：6
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