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

页码：407 / 412

页数：6

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