First-principles calculations of self-defects on the structural, electronic, and optical properties of BaXO3 X O 3 (X X = Ti, Zr, and Hf) perovskite oxide materials

This study utilizes computational simulations to examine the properties of BaXO3 X O 3 (X X = Ti, Zr, and Hf) perovskite oxide materials with self-defects, including vacancy and interstitial. The investigation focuses on their crystal structure, electronic characteristics, and optical behavior. The results show that the pristine BaTiO3, 3 , BaZrO3, 3 , and BaHfO3 3 exhibit p-type semiconductor behavior with varying band gaps. The electronic properties are primarily governed by the orbitals of oxygen and transition metal elements, suggesting potential for precise control of electron transport. Introduction of self-defects enhances the magnetization, making them suitable for magnetic applications. Moreover, these materials demonstrate promising optical properties for energy conversion and storage in the visible light and ultraviolet regions. We expected that these findings offer valuable insights for further research on perovskite oxide materials and their applications, particularly regarding the influence of self- defects during the fabrication process.