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TT: Fachverband Tiefe Temperaturen
TT 4: Disordered Quantum Systems
TT 4.4: Vortrag
Montag, 16. März 2020, 10:30–10:45, HSZ 204
Ab initio typical medium theory of substitutional disorder — •Andreas Östlin1, Yi Zhang2,3, Hanna Terletska4, Florian Beiuseanu5, Voicu Popescu6, Krzysztof Byczuk7, Levente Vitos8,9,10, Mark Jarrell2, Dieter Vollhardt1, and Liviu Chioncel1,11 — 1University of Augsburg, Augsburg, Germany — 2Louisiana State University, Baton Rouge, USA — 3Kavli Institute for Theoretical Sciences, Beijing, China — 4Middle Tennessee State University, Murfreesboro, USA — 5University of Oradea, Oradea, Romania — 6Sophie-Scholl-Gymnasium Oberhausen, Oberhausen, Germany — 7University of Warsaw, Warszawa, Poland — 8KTH Royal Institute of Technology, Stockholm, Sweden — 9Uppsala University, Uppsala, Sweden — 10Research Institute for Solid State Physics and Optics, Budapest, Hungary — 11Augsburg Center for Innovative Technologies, Augsburg, Germany
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 Li(c)Be(1-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 MgO(1-c)C(c), and (ii) manganese impurities substituting magnesium in Mg(1-c)Mn(c)O for the low-spin magnetic configuration.