https://doi.org/10.1140/epjst/e2019-900114-y
Regular Article
Ab initio study of noncentrosymmetric transition-metal monogermanide B20-RhGe synthesized at high temperature and pressure
1
Vereshchagin Institute for High Pressure Physics, Russian Academy of Sciences, 108840 Troitsk, Moscow, Russia
2
Moscow Institute of Physics and Technology, 141700 Dolgoprudny, Moscow Region, Russia
3
Ural Federal University, 620002 Ekaterinburg, Russia
4
Lebedev Physical Institute, Russian Academy of Sciences, 119991 Moscow, Russia
a e-mail: n.chtchelkatchev@gmail.com
Received:
17
June
2019
Published online:
11
February
2020
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.
© EDP Sciences, Springer-Verlag GmbH Germany, part of Springer Nature, 2020
