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European Physical Journal: Special TopicsVolume 229, Issue 2-3, 1 February 2020, Pages 167-178

Ab initio study of noncentrosymmetric transition-metal monogermanide B20-RhGe synthesized at high temperature and pressure(Article)(Open Access)

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  • aVereshchagin Institute for High Pressure Physics, Russian Academy of Sciences, Troitsk, Moscow, 108840, Russian Federation
  • bMoscow Institute of Physics and Technology, Dolgoprudny, Moscow Region, 141700, Russian Federation
  • cUral Federal University, Ekaterinburg, 620002, Russian Federation
  • dLebedev Physical Institute, Russian Academy of Sciences, Moscow, 119991, Russian Federation

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.

  • ISSN: 19516355
  • Source Type: Journal
  • Original language: English
  • DOI: 10.1140/epjst/e2019-900114-y
  • Document Type: Article
  • Publisher: Springer

  Chtchelkatchev, N.M.; Vereshchagin Institute for High Pressure Physics, Russian Academy of Sciences, Troitsk, Moscow, Russian Federation;
© Copyright 2020 Elsevier B.V., All rights reserved.

Cited by 2 documents

Kamaeva, L.V. , Magnitskaya, M.V. , Suslov, A.A.
Structural transformations and thermal stability of RhGe synthesized under high temperature and pressure
(2022) Journal of Physics Condensed Matter
Alexandrov, D.V. , Galenko, P.K. , Starodumov, I.O.
Modeling and simulation of heat/mass transport, nucleation and growth kinetics in phase transformations
(2020) European Physical Journal: Special Topics
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