First-Principles Insights Into the Structure and Physical Properties of Perovskite Materials

Perovskite-structured materials form a highly promising family whose electronic, optical, thermoelectric, mechanical, and structural properties are outstanding, making them valuable for photovoltaics, optoelectronics, sensors, and energy storage. This chapter reviews perovskites and summarizes density functional theory (DFT), the primary computational tool used to predict and interpret their structural, electronic, vibrational, mechanical, thermoelectric, and optical properties. Case studies KNbO3 system, BaTiO3 with Sr substitution illustrate how DFT captures doping or substitution induced changes in phase stability, band gaps, electronic and structural characteristics, and elastic constants, while noting limitations from exchange correlation approximations and computational costs. The chapter concludes with perspectives on accelerating perovskite discovery using high throughput calculations and machine learning to streamline the screening and design of novel materials.