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Atomic and magnetic configurational energetics by the generalized perturbation method
KTH, Superseded Departments, Materials Science and Engineering.
2004 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 70, no 12Article, review/survey (Refereed) Published
Abstract [en]

It is shown that, using the generalized perturbation method (GPM) with screened Coulomb interactions that ensures its consistency with the force theorem, one is able to obtain effective interactions that yield an accurate and physically transparent description of configurational energetics in the framework of the Korringa-Kohn-Rostoker method within the atomic sphere and coherent potential approximations. This is demonstrated with calculations of ordering energies, short-range order parameters, and transition temperatures in the CuZn, CuAu, CuPd, and PtCo systems. Furthermore, we show that the GPM can be used to obtain Heisenberg exchange interaction parameters, which, for instance, capture very well the magnetic configurational energy in bcc Fe.

Place, publisher, year, edition, pages
2004. Vol. 70, no 12
Keyword [en]
short-range order, effective cluster interactions, density-functional theory, transition-metal alloys, anomalous temperature-dependence, coherent-potential-approximation, diffuse-scattering intensity, random substitutional alloys, augmented-wave method, electronic-structure
National Category
Materials Engineering
URN: urn:nbn:se:kth:diva-23776DOI: 10.1103/PhysRevB.70.125115ISI: 000224209600027ScopusID: 2-s2.0-19744381729OAI: diva2:342475
QC 20100525 QC 20110923Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2011-09-23Bibliographically approved

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Ruban, Andrei V.
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