journal article·2020-01-29Open access

Ab initio typical medium theory of substitutional disorder

A. Östlin, Y. Zhang, H. Terletska, F. Beiuşeanu, V. Popescu, K. Byczuk, L. Vitos, M. Jarrell, D. Vollhardt, L. Chioncel

Physical Review B· Volume 101· Issue 1

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 ${\mathrm{Li}}c{\mathrm{Be}}_{1\ensuremath{-}c}$, 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 ${\mathrm{MgO}}_{1\ensuremath{-}c}{\mathrm{C}}c$ and (ii) manganese impurities substituting magnesium in ${\mathrm{Mg}}_{1\ensuremath{-}c}{\mathrm{Mn}}c\mathrm{O}$ for the low-spin magnetic configuration.
Source: openalex_inverted_index · Quality: baseline

Research context

OpenAlex topics: Magnetic properties of thin films · Physics of Superconductivity and Magnetism · Quantum and electron transport phenomena

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg, D-86135 Augsburg, Germany

Department of Physics & Astronomy and Center for Computation & Technology, Louisiana State University, Baton Rouge, Louisiana 70803, USA

Kavli Institute for Theoretical Sciences, Beijing 100190, China

Department of Physics and Astronomy, Middle Tennessee State University, Murfreesboro, Tennessee 37132, USA

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

Sophie-Scholl-Gymnasium Oberhausen, 46145 Oberhausen, Germany

Institute of Theoretical Physics, Faculty of Physics, University of Warsaw, ul. Pasteura 5, PL-02-093 Warszawa, Poland

Department of Materials Science and Engineering, Applied Materials Physics, KTH Royal Institute of Technology, SE-10044 Stockholm, Sweden

Department of Physics and Materials Science, Division for Materials Theory, Uppsala University, SE-75121 Uppsala, Sweden

Research Institute for Solid State Physics and Optics, Hungarian Academy of Sciences, P.O. Box 49, H-1525 Budapest, Hungary

Augsburg Center for Innovative Technologies, University of Augsburg, D-86135 Augsburg, Germany

Funding

U.S. Department of Energy · Office of Science · Basic Energy Sciences · Deutsche Forschungsgemeinschaft · National Science Foundation · Vetenskapsrådet · Stiftelsen för Strategisk Forskning · Swedish Foundation for International Cooperation in Research and Higher Education · Hungarian Scientific Research Fund

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