FIRST PRINCIPLE CALCULATION OF THE STRUCTURAL, ELECTRONIC, AND MECHANICAL PROPERTIES OF NaCaO3 PEROVSKITE MATERIAL

ABSTRACT

Ab inito calculations have been carried out on the structural, mechanical, and electronic properties of NaCaO3 perovskite materials based on the spin-polarized Density Functional Theory (DFT) by using the Ultra Soft Pseudo Potential (USPP) from the Quantum Espresso (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 NaCaO3 Perovskite compound 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.