FP-(L)APW + lo study of mechanical stability and electronic behavior of CoGe in B20 structure

Abstract

Abstract The aim of this work is a theoretical study of structural, elastic, electronic and thermal properties of CoGe compound in B20 structure using All-electron self-consistent Full Potential Augmented Plane Waves plus local orbital “FP(L)APW + lo” within the framework of Density Functional Theory DFT. GGA-PBEsol is the exchange-correlation potential selected in this work. This choice is motivated by the success of this functional in predicting structural and mechanical properties of solids. The values obtained by the study of structural properties are in very good agreement with those found previously. In this work, the elastic constants have been predicted for the first time and the obtained values confirm the mechanical stability of the CoGe compound in its B20 structure. The electronic part of this work shows that CoGe has metallic behavior with a mixed bonding between cobalt and germanium of covalent-metallic type. The effect of temperature and hydrostatic pressure on the lattice parameter - a0, heat capacity at constant volume - CV, thermal expansion coefficient - α and entropy - S of the CoGe have been studied using Debye model.