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...

Full description

Saved in:
Bibliographic Details
Published inJournal 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
LanguageEnglish
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 AccessGet full text

Cover

More Information
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