APS Logo

<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.

–

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