Cohesive Energies Computation of BCC and FCC Crystals Using Density Functional Theory
Authors
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Abubakar Nasiru
Department of science laboratory technology, Federal Polytechnic Bauchi
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Ndawashi Mustapha
Department of Science Laboratory Technology, Federal Polytechnic Bauchi, Federal Polytechnic Bauchi
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Abubakar Muhammad Bello
Department of Science Laboratory Technology, Federal Polytechnic Bauchi, Federal Polytechnic Bauchi
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Hussaini S. Maryam
Department of Physics, Air force Institute of Technology Kaduna
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Nafiu Muhammad Wada
Federal Polytechnic Bauchi
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.
Article information
Journal
International Journal of Biological, Physical and Chemical Studies
Volume (Issue)
2 (1)
Pages
29-38
How to Cite
Nasiru, A. ., Mustapha, N. ., Muhammad Bello, A. ., S. Maryam, H., & Wada, N. M. (2020). Cohesive Energies Computation of BCC and FCC Crystals Using Density Functional Theory.
International Journal of Biological, Physical and Chemical Studies ,
2(1), 29-38.
https://al-kindipublisher.com/index.php/ijbpcs/article/view/416