Asian Journal of Physical and Chemical Sciences

Abstract

The cohesive energies of lithium (Li), chromium (Cr), iron (Fe) and molybdenum (Mo) were computed using density functional theory (DFT). DFT based Fritz Haber Institute-ab initio molecular simulation (FHI-aims) computer code has several input parameters in which some of the variables were optimized. The cohesive energies of Li, Cr, Fe and Mo were calculated within Perdew Wang local density approximations (LDA) of DFT. The results obtained from the calculations of cohesive energies of Li, Cr, Fe and Mo were approximately 1.82eV, 5.33eV, 5.35eV, and 8.02eV respectively; and these results obtained are in the neighborhood of experimentally found values of 1.63eV, 4.10eV, 4.28eV and 6.82eV respectively within reasonable percentage errors.