A Comprehensive Study on Physical Properties of Antiperovskite GeNCa3

Year 2019, Volume: 23 Issue: 4, 700 - 706, 01.08.2019

Ahmet İyigör , Selgin Al

https://doi.org/10.16984/saufenbilder.489467

Cited By: 2

Abstract

A comprehensive study has been
carried out in order to reveal physical properties of antiperovskite compound
GeNCa₃ 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 GeNCa₃. 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

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