Electronic, vibrational and related properties of group IV metal oxides by ab initio calculations (original) (raw)

This research explores the electronic, vibrational, and optical properties of group IV metal oxides (MO2) using ab initio calculations. The study focuses on compounds SnO2, ZrO2, HfO2, and TiO2, investigating their structural stability, polymorphism, and various physical attributes derived from density functional theory and perturbation theory. Results indicate significant effects of electron-lattice interactions on properties such as dielectric constants, revealing trends influenced by structural phases and external pressure conditions.