Structural stability, electronic and mechanical properties of transition metal nitrides TMN compounds (TM=Zn, Mn and Tc)

Abstract

ABSTRACT In this paper attempts to predict the presence of structural phase transition in some nitrides from zinc-blende (B3) to rock-salt (B1) structures when put under pressure using an interaction potential model (IIPM), which includes Coulomb interactions, three-body interaction (TBI) based or charge transfer effect and overlap repulsive interaction operative up to second neighbour. The transition takes places at 3, 6.7 and 36 GPa, accompanied by sudden drops in volumes of 15.31%, 2.35% and 5.11% in ZnN, MnN and TcN, respectively. For investigating electronic properties we have used the full-potential linearized augmented plane wave method based on the density functional theory. The computed electronic band structures confirm the metallic behaviour of these compounds. The second-order elastic constants have also been examined at zero and high pressure and we observed that these values increase monotonically under the influence of pressure. Our outcomes are, in general, in good agreement with the other theoretical results.