Total energy calculations of random alloys: Supercell, Connolly-Williams, and CPA methods

被引：17

作者：

Abrikosov, IA ^{[1
]}

Ruban, AV

Johansson, B

Skriver, HL

机构：

[1] Univ Uppsala, Dept Phys, Condensed Matter Theory Grp, S-75121 Uppsala, Sweden

[2] Tech Univ Denmark, Ctr Atom Scale Mat Phys, DK-2800 Lyngby, Denmark

[3] Tech Univ Denmark, Dept Phys, DK-2800 Lyngby, Denmark

来源：

COMPUTATIONAL MATERIALS SCIENCE | 1998年 / 10卷 / 1-4期

关键词：

D O I：

10.1016/S0927-0256(97)00179-1

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We compare the results of total energy calculations obtained by three most popular methods, the supercell method, the Connolly-Williams (CW) method, and the coherent potential approximation (CPA). As a reference we use the result for a supercell of 256 atoms obtained by the order-N locally self-consistent Green's function (LSGF) method. We show that for the particular case of a fee Ag-Au alloy there is satisfactory agreement between the different techniques. Moreover, we demonstrate that in the framework of the CPA and the screened impurity model (SIM) one may obtain a reliable description of the total energy of a random alloy. Copyright (C) 1998 Elsevier Science B.V.

引用

页码：302 / 305

页数：4

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