Cohesive Energies Computation of BCC and FCC Crystals Using Density Functional Theory

Abstract

The cohesive energies of BCC (Li, Cr, Fe, Mo), and FCC (LiCl, NaCl, RbBr, KI) solid crystals lattices have been calculated 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 all the elements and compounds under study were calculated within Perdew Wang local density approximation (LDA) of DFT, all the results are in reasonable agreement with experimental measurements. The measurement of cohesive energy should give an idea about lattice interatomic spacing which in turn gives the stability of the crystal.