<i>Ab initio</i> typical medium theory of substitutional disorder

ORAL

Abstract

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 long-range magnetic 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.

*U.S. Department of Energy, Award Number DE-SC0017861
DFG, (German Research Foundation) - Projectnumber 107745057 - TRR 80/F6

–

Presenters

  • Andreas Oestlin

    • Augsburg University

Authors

  • Andreas Oestlin

    • Augsburg University

  • Yi Zhang

    • avli Institute for Theoretical Sciences, Beijing 100190, China
    • University of the Chinese Academy of Sciences
    • Kavli Institute for Theoretical Sciences, University of Chinese Academy of Sciences

  • Hanna Terletska

    • Middle Tennessee State Univ
    • Middle Tennessee State University
    • Department of Physics, Middle Tennessee State University

  • Voicu Popescu

    • Sophie-Scholl-Gymnasium Oberhausen, 46145 Oberhausen, Germany

  • Krzysztof Byczuk

    • nstitute of Theoretical Physics, Faculty of Physics, University of Warsaw, Poland

  • Levente Vitos

    • Uppsala University, SE-75121 Uppsala, Sweden

  • Mark Jarrell

    • Louisiana State University, Baton Rouge
    • Louisiana State University, Baton Rouge, Louisiana 70803
    • Department of Physics, Louisiana State University

  • Dieter Vollhardt

    • Augsburg University

  • Florian Beiuseanu

    • Faculty of Science, University of Oradea, RO-410087 Oradea, Romania

  • liviu chioncel

    • Augsburg University
    • Institute of Physics, University of Augsburg
    • Chair for Theoretical Physics III, Augsburg University