First Principle Calculations of Structural, Electronic, and Optical Properties of MgAlO3: A Perovskite Oxide

Abstract

This paper presents a comprehensive exploration of the electronic structure and properties of magnesium aluminate (MgAlO3), a perovskite oxide with significant potential for diverse applications. Leveraging the power of Density Functional Theory (DFT), we delve into the fundamental aspects of MgAlO3, unravelling its electronic band structure, density of states, and defect properties. The electronic structure calculations offer valuable insights into the material's conductivity, optical characteristics, and bandgap, essential for understanding its suitability in electronic devices and other technological domains. Furthermore, the study investigates the stability of MgAlO3 under different conditions and explores the impact of defects, such as vacancies and dopants, on its properties. Through DFT simulations, we provide a detailed analysis of the interplay between electronic structure and defect engineering, offering a roadmap for tailoring MgAlO3 to specific applications. This research bridges the gap between theory and experiment, contributing to the broader understanding of perovskite oxides and facilitating the informed design of materials for future technological advancements. The investigation of the structural, electronic, and optical properties of the crystal structure was made using the Wien2k computer package program.