<>Ab Initio Calculations of the Electronic Structure of Aluminum, Aluminum Oxide, and Aluminum Nitride Using DFT Formulation
Document Type
Thesis
Degree Name
Master of Science (MS)
Department
Physics and Astronomy
Date of Award
Summer 8-18-2025
Abstract
First-principles calculations based on density functional theory (DFT) have been used to investigate the electronic structures of aluminum (Al), aluminum oxide (Al2O3), and aluminum nitride (AIN) ab initio. In the VASP code, the GGA potential has been used for this. The main goal is to examine how aluminum’s partial density of states (s-DOS, p-DOS, and d-DOS) alters when it forms bonds with various atom kinds. In order to determine the distribution of electronic states and important characteristics controlling the electrical and optical properties of Al, Al2O3, and AIN, the density of states (DOS) in the valence and conduction bands will be examined. The analysis of the valence and conduction bands is expected to highlight the presence of band gaps in Al2O3 and AIN. These materials have potential applications in semiconductor and optoelectronic devices. In addition, the study will investigate the 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.
Advisor
Anil Chourasia
Subject Categories
Physical Sciences and Mathematics | Physics
Recommended Citation
Sarpong, Jerry, "<>Ab Initio Calculations of the Electronic Structure of Aluminum, Aluminum Oxide, and Aluminum Nitride Using DFT Formulation" (2025). Electronic Theses & Dissertations. 1298.
https://lair.etamu.edu/etd/1298
