Comprehensive Study of BaAlO3 Using FP-LMTO and PBE-GGA: Structural, Electronic, and Optical Properties
Sandeep Kumar, Subhash Chandra Tiwari, Anubha Gupta, Ankur Verma, Aman Kumar
Abstract
Abstract A comprehensive analysis of the cubic perovskite BaAlO3, focusing on its structural, electronic, and optical characteristics using the Full-Potential Linear Muffin-Tin Orbital (FP-LMTO) method within the framework of the Perdew-Burke-Ernzerhof Generalized Gradient Approximation (PBE-GGA). Structural properties were examined through the calculation of the Lattice Parameter (a0), bulk modulus (B0) and its pressure derivative (B'). The electronic properties were explored through the band structure and density of states (DOS). The band structure analysis revealed a band gap of 1.7 eV in the spin-up and down state. Total and partial DOS analyses indicated significant contributions from Al-d and O-p orbitals, which play a crucial role the BaAlO3 compound semiconductor behaviour. Optical properties such as the dielectric constant, energy loss function, optical conductivity, and absorption coefficient were also investigated. These findings establish BaAlO3 as a promising candidate for advanced technological applications in electronics, optoelectronics, and material design.