Electronic structure calculations of perovskite type material

The perovskite ferroelectrics, with a primary focus on titanates such as MTiO3 (where M represents Ca, Sr, Ba, or Pb) within the distinguished MBO3 perovskite structure. These materials have garnered immense attention owing to their diverse applications in pyroelectric detectors, imaging devices, optical memories, modulators, and deflectors. Our study employs electronic structure calculations to comprehensively explore the fundamental properties of these ferroelectrics. Through an in-depth analysis of the density of states, electron density, band structure, and total energy, we aim to unravel the intricate electronic behaviours inherent to perovskite ferroelectrics. The perovskite structure, characterized by the arrangement of A atoms at cube corners, B atoms at the body centre, and oxygens at the face centre, plays a pivotal role in dictating the functional properties of these materials. By shedding light on these electronic features, our research seeks to contribute valuable insights that enhance the broader understanding of perovskite ferroelectrics. This investigation not only expands the theoretical framework surrounding these materials but also lays the groundwork for future advancements and innovations in perovskite-based technology. Our findings hold the potential to propel the development of novel applications and devices, ushering in a new era of possibilities in the field of ferroelectric materials.