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Density functional theory for disordered alloys with short-range order: Systematic inclusion of charge-correlation effects
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Rowlands, Derwyn Andrew, Ernst, A., Györffy, B.L. and Staunton, Julie B. (2006) Density functional theory for disordered alloys with short-range order: Systematic inclusion of charge-correlation effects. Physical Review B, Volume 73 (Number 16). doi:10.1103/PhysRevB.73.165122 ISSN 1098-0121.
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Official URL: http://dx.doi.org/10.1103/PhysRevB.73.165122
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.
Item Type: | Journal Article | ||||||||
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Alternative Title: | D. A. Rowlands1, A. Ernst2, B. L. Györffy1, and J. B. Staunton3 | ||||||||
Subjects: | Q Science > QC Physics | ||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||||||
Journal or Publication Title: | Physical Review B | ||||||||
Publisher: | American Physical Society | ||||||||
ISSN: | 1098-0121 | ||||||||
Official Date: | 21 April 2006 | ||||||||
Dates: |
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Volume: | Volume 73 | ||||||||
Number: | Number 16 | ||||||||
Number of Pages: | 18 | ||||||||
DOI: | 10.1103/PhysRevB.73.165122 | ||||||||
Status: | Peer Reviewed | ||||||||
Publication Status: | Published | ||||||||
Access rights to Published version: | Restricted or Subscription Access |
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