AB INITIO CALCULATIONS ON THE STRUCTURAL, MECHANICAL AND ELECTRONIC PROPERTIES

ABSTRACT

The Electronic, structural and mechanical properties of ABF3 (A=K, B=Mg) and ABO3 (A=K, B=Ta) Perovskite compounds were studies using the first principle calculations with different exchange functional. The density functional theory was employed which was built into the QUANTUM ESPRESSO codes to carry out the calculations in this study. The lattice constant of all these compounds are well optimized. The results from this study were compared with experimental results and other works.