Modeling thermal expansion of Ni2MnGe

Abstract

The present study of Ni2MnGe is focused on describing the thermal properties of the alloy in the framework of first-principles electronic structure calculations coupled with a Debye treatment of the vibrating lattice. The electronic structure of Ni2MnGe has been studied using the full-potential nonorthogonal local-orbital minimum basis method. Two approximations for Grüneisen parameter γ, i.e. Slater's and Dugdale and MacDonald's expressions were assumed.