A Comprehensive Study on Physical Properties of Antiperovskite GeNCa3

Authors : Ahmet İYİGÖR, Selgin AL

Pages : 700-706

Doi:10.16984/saufenbilder.489467

View : 14 | Download : 11

Publication Date : 2019-08-01

Article Type : Research Paper

Abstract :A comprehensive study has been carried out in order to reveal physical properties of antiperovskite compound GeNCa 3 in the cubic structure. This study presents extensive properties including mechanical, electronic, vibrational and thermodynamical by means of generalised approximation approach within the density functional theory. The equilibrium lattice constant and bulk modulus of the compound are obtained via energy-volume data. The mechanical stability evaluation is conducted based on Born’s criteria using elastic constants. Subsequently, electronic band structures and partial and total densities of states are computed for antiperovskite GeNCa 3 . The electronic band structure of the compound reveals a metallic character with highest contribution to the conductivity Ge 4p and Ca 3d states. Moreover, phonon distribution curve is obtained by employing the linear response technique. The results indicate a dynamically stable compound. Finally, thermodynamic properties such as entropy and specific heat value and the results are presented. 
Keywords : first principle calculations, antiperovkites, phonon, elastic constants