Ab Initio Calculations of the Electronic Structure of Aluminum, Aluminum Oxide, and Aluminum Nitride using DFT formulation

An ab initio investigation of the electronic structures of aluminum (Al), aluminum oxide (Al2O3), and aluminum nitride (AlN) using first-principles calculations based on density functional theory (DFT) has been performed. The GGA potential has been employed for this purpose in the VASP code. The primary objective is to analyze the changes in the partial density of states (s-DOS, p-DOS, and d-DOS) of auminum as it bonds with different types of atoms. By examining the density of states (DOS) in both the valence and conduction bands, the distribution of electronic states and key features governing the electrical and optical properties of Al, Al2O3, and AlN will be identified. The analysis of the valence and conduction bands is expected to highlight the presence of band gaps in Al2O3 and AlN. These materials have potential applications in semiconductor and optoelectronic devices. Additionally, the study will investigate electron transfer mechanisms between Al and its neighboring atoms, providing insights into the bonding characteristics and charge redistribution upon compound formation. The results are expected to reveal significant hybridization between the s and p orbitals of aluminum with the oxygen and nitrogen neighbors leading to modifications in the electronic band structure.