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http://elar.urfu.ru/handle/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://elar.urfu.ru/handle/10995/101564 |
Access: | info:eu-repo/semantics/openAccess |
SCOPUS ID: | 85079187574 |
WOS ID: | 000511789100004 |
PURE ID: | 94cd33e0-4b56-428a-9083-1d811c3f7c70 12247840 |
ISSN: | 19516355 |
DOI: | 10.1140/epjst/e2019-900114-y |
Appears in Collections: | Научные публикации ученых УрФУ, проиндексированные в SCOPUS и WoS CC |
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