Atomic and magnetic configurational energetics by the generalized perturbation method

Research output: Contribution to journalJournal article – Annual report year: 2004Researchpeer-review

View graph of relations

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.
Original languageEnglish
JournalPhysical Review B Condensed Matter
Volume70
Issue number12
Pages (from-to)125115
ISSN0163-1829
DOIs
Publication statusPublished - 2004

Bibliographical note

Copyright (2004) American Physical Society.

CitationsWeb of Science® Times Cited: No match on DOI

    Research areas

  • ELECTRONIC-STRUCTURE, ANOMALOUS TEMPERATURE-DEPENDENCE, DENSITY-FUNCTIONAL THEORY, AUGMENTED-WAVE METHOD, TRANSITION-METAL ALLOYS, COHERENT-POTENTIAL-APPROXIMATION, RANDOM SUBSTITUTIONAL ALLOYS, DIFFUSE-SCATTERING INTENSITY, EFFECTIVE CLUSTER INTERACTIONS, SHORT-RANGE ORDER

Download statistics

No data available

ID: 4762749