Electron and phonon properties of noncentrosymmetric RhGe from ab initio calculations

TL;DR

This study uses ab initio calculations to analyze the electronic and phononic properties of noncentrosymmetric RhGe, revealing how pressure influences its band structure, Fermi surface, and electric field gradients, with implications for thermopower.

Contribution

First ab initio investigation of RhGe's band structure, Fermi surface, and phonons, including pressure effects and comparison with experimental electric field gradient data.

Findings

Pressure alters Fermi surface topology

Band structure features are symmetry-conditioned

Electric field gradients match experimental results

Abstract

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 111 Cd-TDPAC study of B20-RhGe.