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We present ab initio density-functional study of the noncentrosymmetricB20-type phase of RhGe, which is not found in nature and can be synthesizedonly at extreme pressures and temperatures. The structural, thermodynamic,electronic, lattice-dynamical, and transport properties of B20-RhGe arecalculated, and their evolution with increasing pressure is traced. Thetemperature dependence of the charge and heat transport properties is evaluatedwithin the semi-classical Boltzmann approach. Using the quasi-harmonicapproximation, we determine the range of pressures and temperatures, in whichB20-RhGe is stable, and make recommendations for optimizing the synthesisconditions in order to reduce the number of defects that occur in a sampleduring solidification.

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