The master's dissertation submitted by the student Haider Muwaffaq Ghazi was discussed in the Department of Physics, College of Science, University of Basrah, entitled Study of the Structural, Electronic and Optical Properties of Some Cubic Compounds: Using Density Functional Calculations.
The study included the use of the density functional theory (DFT) to perform the calculations, using the full potential linear augmented wave (FP-LAPW) method, which is used to treat the basis functions in solving the Cohen-Sham equations. Several approximations were also adopted within the framework of the density functional theory, namely PBE-GGA, WC-GGA and TB-mBJ, in order to achieve higher accuracy in studying the properties of the compounds.
The dissertation aims to investigate the structural, electronic and optical properties of cubic fluoropyruvate compounds, which include BaLiF₃, BaNaF₃, BaKF₃, BaRbF₃. The research results showed the extent to which different chemical compositions affect the electronic and optical properties of these compounds, which opens the way for their use in advanced electronic and optical applications.
