Structural, elastic, mechanical, electronic, and magnetic properties of <scp>In<sub>2</sub>NbX<sub>6</sub></scp> (X = Cl, Br) variant perovskites
Basit Ali, M. Musa Saad H.‐E., Malak Azmat Ali, Asma A. Alothman, Mohammed Sheikh Saleh Mushab, Fazal Wadood, Jawad Ali, Sajjad Hussain
Abstract
Abstract This article is about the study of structural, elastic, mechanical, electronic, and magnetic properties of two variant perovskites In 2 NbX 6 (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 C 11 , C 12 , and C 44 confirmed the mechanical stability of In 2 NbX 6 compounds. The mechanical properties confirmed ductile nature of In 2 NbCl 6 and brittle nature of In 2 NbBr 6 . 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 In 2 NbX 6 variant perovskites compounds are suitable for spintronic applications.