Structural, elastic, mechanical, electronic, and magnetic properties of In2NbX6 (X = Cl, Br) variant perovskites

Abstract

AbstractThis article is about the study of structural, elastic, mechanical, electronic, and magnetic properties of two variant perovskites In2NbX6 (X = Cl, Br) using density functional theory. To the best of our information all calculations were carried out for the first time. The results established the cubic state stability of the present compounds in the FM phase. The thermodynamic and perovskites phase stabilities are respectively confirmed from negative values of formation energies and tolerance factor. The calculated elastic constants C11, C12, and C44 confirmed the mechanical stability of In2NbX6 compounds. The mechanical properties confirmed ductile nature of In2NbCl6 and brittle nature of In2NbBr6. The electronic properties showed that these compounds were metallic in spin up state and semiconductor in spin down state. The magnetic moments were calculated as 1 μB for both the compounds majorly associated with the Nb atom. The spin dependent electrical conductivity was calculated via BoltzTrap code. Besides half metallic nature, high spin dependent electrical conductivities reveals that In2NbX6 variant perovskites compounds are suitable for spintronic applications.