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

• Published in: International journal of quantum chemistry 2024-01, Vol.124 (1), p.n/a
• Main Authors: Ali, Basit, Saad H.‐E., M. Musa, Ali, Malak Azmat, Alothman, Asma A., Mushab, Mohammed, Wadood, Fazal, Ali, Jawad, Hussain, Sajjad
• Format: Article
• Language: English
• Subjects: electrical conductivity; half metallic; mechanical properties; spintronic applications; variant perovskites
• ISSN: 0020-7608; 1097-461X
• DOI: 10.1002/qua.27294

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 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. Variant perovskites have got a great research interest in the present decade. To be part of this interest, we have carried out an investigation on unexplored variant perovskites In2NbX6 (X = Cl, Br) for its possible potential applications. The crystals of both the variant perovskites are thermodynamically and mechanically stable. Due to half metallic nature, these compounds can be used in spintronic based applications.