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Correlated electronic structure with uncorrelated disorder
Univ Augsburg, Inst Phys, Ctr Elect Correlat & Magnetism, Theoret Phys 3, D-86135 Augsburg, Germany.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. KTH Royal Inst Technol, Appl Mat Phys, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden;Wigner Res Ctr Phys, Res Inst Solid State Phys & Opt, POB 49, H-1525 Budapest, Hungary.ORCID iD: 0000-0003-2832-3293
Univ Augsburg, Inst Phys, Ctr Elect Correlat & Magnetism, Theoret Phys 3, D-86135 Augsburg, Germany;Univ Augsburg, Augsburg Ctr Innovat Technol, D-86135 Augsburg, Germany.
2018 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 98, no 23, article id 235135Article in journal (Refereed) Published
Abstract [en]

We introduce a computational scheme for calculating the electronic structure of random alloys that includes electronic correlations within the framework of the combined density functional and dynamical mean-field theory. By making use of the particularly simple parametrization of the electron Green's function within the linearized muffin-tin orbitals method, we show that it is possible to greatly simplify the embedding of the self-energy. This in turn facilitates the implementation of the coherent potential approximation, which is used to model the substitutional disorder. The computational technique is tested on the Cu-Pd binary alloy system, and for disordered Mn-Ni interchange in the half-metallic NiMnSb.

Place, publisher, year, edition, pages
2018. Vol. 98, no 23, article id 235135
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-372923DOI: 10.1103/PhysRevB.98.235135ISI: 000453462700003OAI: oai:DiVA.org:uu-372923DiVA, id: diva2:1277447
Funder
Swedish Research CouncilSwedish Foundation for Strategic Research German Research Foundation (DFG), FOR 1346 TRR80/F6The Swedish Foundation for International Cooperation in Research and Higher Education (STINT)Available from: 2019-01-10 Created: 2019-01-10 Last updated: 2019-01-10Bibliographically approved

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