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Ab initio typical medium theory of substitutional disorder

Oestlin, A. (author)
Univ Augsburg, Ctr Elect Correlat & Magnetism, Inst Phys, Theoret Phys 3, D-86135 Augsburg, Germany.
Zhang, Y. (author)
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.
Terletska, H. (author)
Middle Tennessee State Univ, Dept Phys & Astron, Murfreesboro, TN 37132 USA.
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Beiuseanu, F. (author)
Univ Oradea, Fac Sci, RO-410087 Oradea, Romania.
Popescu, V (author)
Sophie Scholl Gymnasium Oberhausen, D-46145 Oberhausen, Germany.
Byczuk, K. (author)
Univ Warsaw, Fac Phys, Theoret Phys, Ul Pasteura 5, PL-02093 Warsaw, Poland.
Vitos, Levente (author)
Uppsala universitet,KTH,Materialvetenskap,Uppsala Univ, Div Mat Theory, Dept Phys & Mat Sci, SE-75121 Uppsala, Sweden.;Hungarian Acad Sci, Res Inst Solid State Phys & Opt, POB 49, Budapest, Hungary.,Materialteori,KTH Royal Inst Technol, Dept Mat Sci & Engn Appl Mat Phys, SE-10044 Stockholm, Sweden;Hungarian Acad Sci, Res Inst Solid State Phys & Opt, POB 49, Budapest, Hungary
Jarrell, M. (author)
Louisiana State Univ, Dept Phys & Astron, Baton Rouge, LA 70803 USA.;Louisiana State Univ, Ctr Computat & Technol, Baton Rouge, LA 70803 USA.
Vollhardt, D. (author)
Univ Augsburg, Ctr Elect Correlat & Magnetism, Inst Phys, Theoret Phys 3, D-86135 Augsburg, Germany.
Chioncel, L. (author)
Univ Augsburg, Ctr Elect Correlat & Magnetism, Inst Phys, Theoret Phys 3, D-86135 Augsburg, Germany.;Univ Augsburg, Augsburg Ctr Innovat Technol, D-86135 Augsburg, Germany.
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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. (creator_code:org_t)
AMER PHYSICAL SOC, 2020
2020
English.
In: Physical Review B. - : AMER PHYSICAL SOC. - 2469-9950 .- 2469-9969. ; 101:1
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  • Journal article (peer-reviewed)
Abstract Subject headings
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  • 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.

Subject headings

NATURVETENSKAP  -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
NATURAL SCIENCES  -- Physical Sciences -- Condensed Matter Physics (hsv//eng)

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