Total energy calculations for systems with magnetic and chemical disorder

被引：42

作者：

Kissavos, AE ^{[1
]}

Simak, SI

Olsson, P

Vitos, L

Abrikosov, IA

机构：

[1] Linkoping Univ, Dept Phys & Measurement Technol, SE-58183 Linkoping, Sweden

[2] Uppsala Univ, Dept Neutron Res, Angstrom Lab, SE-75120 Uppsala, Sweden

[3] Royal Inst Technol, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2006年 / 35卷 / 01期

关键词：

exact muffin-tin orbitals method; coherent potential approximation; mixing energies; local moments disorder;

D O I：

10.1016/j.commatsci.2005.04.001

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The accuracy of the exact muffin-tin orbitals method combined with the coherent potential approximation (EMTO-CPA) for total energy calculations for systems with magnetic and chemical disorder, which is present simultaneously, is investigated. The mixing enthalpy of ordered, as well as disordered FeCo, FeNi, and FeCu equiatomic ferromagnetic alloys is calculated with the EMTO-CPA method and with the full-potential projector augmented wave (PAW) method. The results are compared and found to be in excellent agreement with each other. The EMTO-CPA method, in combination with disordered local moment model, is then applied to calculate the mixing enthalpy of the random paramagnetic face-centered cubic (fcc) FeCo alloy, as well as body-centered cubic (bcc) FeCr and FeV alloys over the whole concentration range. The results are compared with experimental data and a very good agreement is found again. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：1 / 5

页数：5

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