Electron and phonon properties of noncentrosymmetric RhGe from ab initio calculations

Band structure, Fermi surface, and phonon dispersions of noncentrosymmetric B20-type RhGe are calculated ab initio for the first time and their evolution with increasing pressure is investigated. We consider in detail symmetry-conditioned features of the band structure, as well as pressure-induced c...

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Bibliographic Details
Published in:	Journal of magnetism and magnetic materials Vol. 470; pp. 127 - 130
Main Authors:	Magnitskaya, Maria, Chtchelkatchev, Nikolay, Tsvyashchenko, Anatoly, Salamatin, Denis, Lepeshkin, Sergey, Fomicheva, Liudmila, Budzyński, Mieczysław
Format:	Journal Article
Language:	English
Published:	Amsterdam Elsevier B.V 15-01-2019 Elsevier BV
Subjects:	Band structure Band structure of solids Conditioning Dispersion Electric fields Electric properties Fermi surfaces Intermetallic compounds Mathematical analysis Pressure
Online Access:	Get full text
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Summary:	Band structure, Fermi surface, and phonon dispersions of noncentrosymmetric B20-type RhGe are calculated ab initio for the first time and their evolution with increasing pressure is investigated. We consider in detail symmetry-conditioned features of the band structure, as well as pressure-induced changes in the Fermi surface topology, which are expected to affect the thermopower of RhGe. We also report on special calculations of electric field gradients on the Rh and Ge nuclei and compare these results with a very recent 111Cd-TDPAC study of B20-RhGe.
ISSN:	0304-8853 1873-4766
DOI:	10.1016/j.jmmm.2017.10.090