Master's thesis at the University of Basra on the structural, electronic and optical properties of some cubic compounds
A master's thesis at the Faculty of Science, University of Basra, entitled (Study of the structural, electronic and optical properties of some cubic compounds: Using Density Functional Calculations).
The student's thesis aimed to investigate the structural, electronic and optical properties of cubic fluoropyroperovskite compounds, which include BaLiF₃, BaNaF₃, BaKF₃, BaRbF₃, and BaRbF₃.
The dissertation utilized density functional theory (DFT) to perform the calculations via the linearized augmented full-wave potential method (FP-LAPW), which is used to manipulate basis functions in solving the Cohn-Sham equations.
The results of the research showed how different chemical compositions affect the electronic and optical properties of these compounds, opening the way for their use in advanced electronic and optical applications.
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