Title of article
Total energy calculations for systems with magnetic and chemical disorder
Author/Authors
A.E. Kissavos، نويسنده , , A.E. and Simak، نويسنده , , S.I. and Olsson، نويسنده , , P. and Vitos، نويسنده , , L. and Abrikosov، نويسنده , , I.A.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2006
Pages
5
From page
1
To page
5
Abstract
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.
Keywords
Exact muffin-tin orbitals method , Mixing energies , Local moments disorder , Coherent potential approximation
Journal title
Computational Materials Science
Serial Year
2006
Journal title
Computational Materials Science
Record number
1681001
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