Journal
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
Volume 136, Issue -, Pages -Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.jpcs.2019.109126
Keywords
Antiperovsldte; Density functional theory; Oxide; Phonon mode
Funding
- School of Physics at Universidad Industrial de Santander (UIS)
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In this study, based on first principles calculations, we investigated the vibrational and electronic structure of the antiperovskite oxide Ba3SiO. The low temperature Pbnm structure was characterized in terms of the group-to-subgroup transition based on the vibrational modes obtained for the cubic Pm (3) over barm 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 Ba3SiO. Finally, we explored the xy biaxial strain as a control parameter for the structural and electronic degrees of freedom.
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