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Abstract
Density functional theory calculations have been carried out on the Structural, Mechanical and Electronic Properties of KMnF3 and SrMoO3 Perovskite Materials based on the Density Functional Theory (DFT) by using the Ultra Soft Pseudo Potential (USPP) from the Quantum Expresso (QE) software program. The generalized gradient approximation of Perdew-Burke-Ernzerhof
(GGA) is used in the calculation of total energy. The lattice constant of both compounds are well optimized. The calculated equilibrium lattice parameters, band structures, elastic constants and the elastic moduli of both KMgF3 and SrMoO3 perovskite compounds are in good agreement with theoretical results. Furthermore, I was able to obtain the Density of State and Band structure graphs for both compounds to determine their electronic properties
(GGA) is used in the calculation of total energy. The lattice constant of both compounds are well optimized. The calculated equilibrium lattice parameters, band structures, elastic constants and the elastic moduli of both KMgF3 and SrMoO3 perovskite compounds are in good agreement with theoretical results. Furthermore, I was able to obtain the Density of State and Band structure graphs for both compounds to determine their electronic properties
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