Total energy calculations for systems with magnetic and chemical disorder
2006 (English)In: Computational materials science, ISSN 0927-0256, Vol. 35, no 1, 1-5 p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2006. Vol. 35, no 1, 1-5 p.
exact muffin-tin orbitals method, coherent potential approximation, mixing energies, local moments disorder, coherent-potential-approximation, ground-state properties, wave basis-set, ab-initio, alloys, metals, cu, ni
IdentifiersURN: urn:nbn:se:kth:diva-15344DOI: 10.1016/j.commatsci.2005.04.001ISI: 000232455000001ScopusID: 2-s2.0-25144438541OAI: oai:DiVA.org:kth-15344DiVA: diva2:333385
QC 20100525 QC 201201232010-08-052010-08-052012-01-23Bibliographically approved