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Flexibility of the quasi-non-uniform exchange-correlation approximation
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0003-2832-3293
2014 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 89, no 11, 115107- p.Article in journal (Refereed) Published
Abstract [en]

In our previous study [Phys. Rev. B 86, 201104 (2012).] we introduced the so-called quasi-non-uniform gradient-level exchange-correlation approximation (QNA) and demonstrated its strength in producing highly accurate equilibrium volumes for metals and their alloys within density-functional theory. In this paper we extend the scheme to include the accuracy of the bulk modulus as an additional figure of merit and show that this scheme is flexible enough to allow the computation of accurate equilibrium volumes and bulk moduli at the same time. The power and feasibility of this scheme is demonstrated on NiAl and FeV binary alloys.

Place, publisher, year, edition, pages
2014. Vol. 89, no 11, 115107- p.
Keyword [en]
Generalized Gradient Approximation, Density Functionals, Potential Model, Metals, Alloys, Solids
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-143684DOI: 10.1103/PhysRevB.89.115107ISI: 000332455800004Scopus ID: 2-s2.0-84896947371OAI: oai:DiVA.org:kth-143684DiVA: diva2:708673
Funder
Swedish Research CouncilEU, European Research Council
Note

QC 20140328

Available from: 2014-03-28 Created: 2014-03-27 Last updated: 2017-12-05Bibliographically approved

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Vitos, Levente

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