Novel high-temperature-resistant material SbLaO with superior hardness under high pressure

Perovskites have garnered significant attention in recent years. However, the presence of La atoms at the B-site in ABX structures has not yet been observed. Under high pressure, perovskites exhibit unexpected phase transitions. In this study, we report the discovery of SbLaO under ambient pressure, with a space group of R3m. Mechanical property calculations indicate that it is a brittle material, and it possesses a band gap of 4.0266 eV, classifying it as an insulator. We also investigate the phase at 300 GPa, where the space group shifts to P2/m. Additionally, the P2/m phase of LaInO under 300 GPa is explored. Ab initio molecular dynamics calculations reveal that the melting point of SbLaO is exceptionally high. The inclusion of Sb alters the electronic structure compared with LaInO, and the Vickers hardness (H) is estimated to reach 20.97 GPa. This research provides insights into the phase transitions of perovskites under high pressure.