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Ab initio typical medium theory of substitutional disorder
Univ Augsburg, Ctr Elect Correlat & Magnetism, Inst Phys, Theoret Phys 3, D-86135 Augsburg, Germany..
Louisiana State Univ, Dept Phys & Astron, Baton Rouge, LA 70803 USA.;Louisiana State Univ, Ctr Computat & Technol, Baton Rouge, LA 70803 USA.;Kavli Inst Theoret Sci, Beijing 100190, Peoples R China..
Middle Tennessee State Univ, Dept Phys & Astron, Murfreesboro, TN 37132 USA..
Univ Oradea, Fac Sci, RO-410087 Oradea, Romania..
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2020 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 101, no 1, article id 014210Article in journal (Refereed) Published
Abstract [en]

By merging single-site typical medium theory with density-functional theory, we introduce a self-consistent framework for electronic-structure calculations of materials with substitutional disorder which takes into account Anderson localization. The scheme and details of the implementation are presented and applied to the hypothetical alloy LicBe1-c, and the results are compared with those obtained with the coherent potential approximation. Furthermore, we demonstrate that Anderson localization suppresses ferromagnetic order for a very low concentration of (i) carbon impurities substituting oxygen in MgO1-cCc and (ii) manganese impurities substituting magnesium in Mg1-cMncO for the low-spin magnetic configuration.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC , 2020. Vol. 101, no 1, article id 014210
National Category
Condensed Matter Physics
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URN: urn:nbn:se:kth:diva-267744DOI: 10.1103/PhysRevB.101.014210ISI: 000510144200002Scopus ID: 2-s2.0-85079547374OAI: oai:DiVA.org:kth-267744DiVA, id: diva2:1394340
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QC 20200218

Available from: 2020-02-18 Created: 2020-02-18 Last updated: 2020-05-25Bibliographically approved

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Vitos, Levente

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