Octahedral distortion and electronic properties of the antiperovskite oxide Ba3SiO: First principles study. (January 2020)

• Record Type: Journal Article
• Authors: Garcia-Castro, A.C.; Ospina, R.; Quintero, J.H.
• Is Part Of: Journal of physics and chemistry of solids. Volume 136(2020)
• Publication Date: 2020-01
• Subjects: Antiperovskite -- Density functional theory -- Oxide -- Phonon mode; Solids -- Periodicals; Solides -- Périodiques; Solids; Periodicals; 530.41
• DOI: 10.1016/j.jpcs.2019.109126
• Languages: English
• ISSNs: 0022-3697

Abstract

Abstract: In this study, based on first principles calculations, we investigated the vibrational and electronic structure of the antiperovskite oxide Ba3 SiO. The low temperature Pbnm structure was characterized in terms of the group-to-subgroup transition based on the vibrational modes obtained for the cubic P m 3 ¯ m high-symmetry structure. We also observed a metal-to-insulator transition when passing from the cubic phase to the orthorhombic phase, which demonstrates the strong correlation between the octahedral rotations and tilting with respect to the electronic structure in Ba3 SiO. Finally, we explored the xy biaxial strain as a control parameter for the structural and electronic degrees of freedom. Highlights: Explained cubic to orthorhombic transition based on group-to-subgroup relationships. Found and explained metal-to-insulator transition. Studied relationship between the MIT and the octahedral distortions. Explored epitaxial strain as a control parameter of the electronic degrees of freedom.