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Ab initio study of noncentrosymmetric transition-metal monogermanide B20-RhGe synthesized at high temperature and pressure

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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.

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Authors and Affiliations

  1. Vereshchagin Institute for High Pressure Physics, Russian Academy of Sciences, 108840, Troitsk, Moscow, Russia

    Nikolay M. Chtchelkatchev, Maria V. Magnitskaya & Anatoly V. Tsvyashchenko

  2. Moscow Institute of Physics and Technology, 141700, Dolgoprudny, Moscow Region, Russia

    Nikolay M. Chtchelkatchev

  3. Ural Federal University, 620002, Ekaterinburg, Russia

    Nikolay M. Chtchelkatchev

  4. Lebedev Physical Institute, Russian Academy of Sciences, 119991, Moscow, Russia

    Maria V. Magnitskaya

Authors
  1. Nikolay M. Chtchelkatchev
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  2. Maria V. Magnitskaya
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  3. Anatoly V. Tsvyashchenko
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Correspondence to Nikolay M. Chtchelkatchev.

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Chtchelkatchev, N.M., Magnitskaya, M.V. & Tsvyashchenko, A.V. Ab initio study of noncentrosymmetric transition-metal monogermanide B20-RhGe synthesized at high temperature and pressure. Eur. Phys. J. Spec. Top. 229, 167–178 (2020). https://doi.org/10.1140/epjst/e2019-900114-y

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