Structure, pressure-induced phase transition, electronic and thermal properties of alkaline earth oxide compounds

The current study reports the pressure-driven phase change, and electronic and thermal properties of strontium oxide (SrO) and barium oxide (BaO) under pressure in different phases via a density functional theory (DFT). The metastable phases are predicated and have not yet been perceived in the previous calculations or experimental works. The transition pressures at which various phases transform and their electronic and thermal performances are also investigated. The electronic band profiles of the compounds have been computed using different exchange-correlation functions. According to the present study, the B1 phase is the most stable phase across the phases taken into consideration. The band structure results reveal the semiconducting behavior of these compounds in all phases. Furthermore, various thermal performances are also predicted. The current study is open to experimentally verify our several predictions.