Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/101564
Title: Ab initio study of noncentrosymmetric transition-metal monogermanide B20-RhGe synthesized at high temperature and pressure
Authors: Chtchelkatchev, N. M.
Magnitskaya, M. V.
Tsvyashchenko, A. V.
Issue Date: 2020
Publisher: Springer
Citation: Chtchelkatchev N. M. Ab initio study of noncentrosymmetric transition-metal monogermanide B20-RhGe synthesized at high temperature and pressure / N. M. Chtchelkatchev, M. V. Magnitskaya, A. V. Tsvyashchenko. — DOI 10.1140/epjst/e2019-900114-y // European Physical Journal: Special Topics. — 2020. — Vol. 229. — Iss. 2-3. — P. 167-178.
Abstract: We present ab initio density-functional study of the noncentrosymmetric B20-type phase of RhGe, which is not found in nature and can be synthesized only at extreme pressures and temperatures. The structural, thermodynamic, electronic, lattice-dynamical, and transport properties of B20-RhGe are calculated, and their evolution with increasing pressure is traced. The temperature dependence of the charge and heat transport properties is evaluated within the semi-classical Boltzmann approach. Using the quasi-harmonic approximation, we determine the range of pressures and temperatures, in which B20-RhGe is stable, and make recommendations for optimizing the synthesis conditions in order to reduce the number of defects that occur in a sample during solidification. © 2020, EDP Sciences, Springer-Verlag GmbH Germany, part of Springer Nature.
URI: http://hdl.handle.net/10995/101564
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 85079187574
PURE ID: 12247840
94cd33e0-4b56-428a-9083-1d811c3f7c70
ISSN: 19516355
DOI: 10.1140/epjst/e2019-900114-y
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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