Electronic Origins of Elastic Behavior in Rocksalt, Zinc-Blende and Wurtzite 3d Transition-Metal Nitrides

Abstract

We present a comprehensive ab-initio study of the elastic properties of the IV-period transition metal nitrides, highlighting the correlation between their mechanical behavior and electronic structure. By analyzing the electronic density of states, we reveal how the occupation of bonding or antibonding orbitals determines the evolution of elastic properties along the period. Furthermore, we examine trends across different crystal structures, specifically comparing rocksalt, zincblende and wurtzite phases, to uncover how variations in crystal symmetry and atomic coordination influence their elastic properties.