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

This 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 μ_B 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.