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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..
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Uppsala Univ, Dept Phys & Astron, Div Mat Theory, Box 516, SE-75120 Uppsala, 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
American Physical Society, 2018. Vol. 98, no 23, article id 235135
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-240712DOI: 10.1103/PhysRevB.98.235135ISI: 000453462700003Scopus ID: 2-s2.0-85058704705OAI: oai:DiVA.org:kth-240712DiVA, id: diva2:1275000
Funder
Swedish Research CouncilSwedish Foundation for Strategic Research The Swedish Foundation for International Cooperation in Research and Higher Education (STINT)
Note

QC 20190104

Available from: 2019-01-04 Created: 2019-01-04 Last updated: 2019-01-04Bibliographically approved

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Vitos, Levente

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