The Cohesive Energy Calculations of Some BCC  (Li, Cr, Fe, Mo) Lattices Using Density Functional Theory

E. A. Joseph; M. F. Haque

doi:10.9734/AJOPACS/2016/30695

Research Article Open access CC BY 4.0

The Cohesive Energy Calculations of Some BCC (Li, Cr, Fe, Mo) Lattices Using Density Functional Theory

E. A. Joseph, M. F. Haque

Asian Journal of Physical and Chemical Sciences · pp. 1–10 · Published 21 Jan 2017

10.9734/AJOPACS/2016/30695

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.

BCC cohesive energy DFT ground state lattice constant total energy

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E. A. Joseph, M. F. Haque (2017). The Cohesive Energy Calculations of Some BCC (Li, Cr, Fe, Mo) Lattices Using Density Functional Theory. Asian Journal of Physical and Chemical Sciences , 1–10. https://doi.org/10.9734/AJOPACS/2016/30695

Affiliations

E. A. Joseph — Department of Physics, Abubakar Tafawa Balewa University, Bauchi, P.M.B. 0248, Nigeria
M. F. Haque — Department of Physics, Abubakar Tafawa Balewa University, Bauchi, P.M.B. 0248, Nigeria

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