Density functional theory for disordered alloys with short-range order: Systematic inclusion of charge-correlation effects

DA Rowlands, A Ernst, BL Gyorffy, JB Staunton

Research output: Contribution to journalArticle (Academic Journal)peer-review

41 Citations (Scopus)

Abstract

For many years, density-functional-based calculations for the total energies of substitutionally disordered alloys have been based upon the Korringa-Kohn-Rostoker coherent-potential approximation (KKR-CPA). However, as a result of the single-site nature of the KKR-CPA, such calculations do not take into account important local environmental effects such as charge correlations (the Madelung energy) and chemical short-range order (SRO). Here the above approach is generalized by combining the recently developed Korringa-Kohn-Rostoker nonlocal coherent-potential approximation with density functional theory, showing how these effects may be systematically taken into account. As a first application of the theory, total energy calculations for the bcc Cu50Zn50 solid solution are presented, showing how the total energy varies as a function of SRO. The fcc Cu60Pd40 and Cu77Ni23 systems are also investigated.
Translated title of the contributionDensity functional theory for disordered alloys with short-range order: Systematic inclusion of charge-correlation effects
Original languageEnglish
Pages (from-to)165122-1 - 165122-18
Number of pages18
JournalPhysical Review B: Condensed Matter and Materials Physics
Volume73
DOIs
Publication statusPublished - Apr 2006

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