Computation of the Cohesive Energies of NaCl, SiO2 and Al Using Density Functional Theory

Aungwa Francis *

Department of Physics, Nigerian Defence Academy, Kaduna, Nigeria

S. G. Abdu

Department of Physics, Kaduna State University, Kaduna, Nigeria

Ali Haruna

Department of Physics, Nigerian Defence Academy, Kaduna, Nigeria

Eli Danladi

Department of Physics, Nigerian Defence Academy, Kaduna, Nigeria

*Author to whom correspondence should be addressed.


Abstract

In this paper, the cohesive energies of Sodium Chloride (NaCl), Silicon dioxide (SiO2) and Alum inum (Al) based on computer code FHI-aims were calculated using Density Functional Theory. The code has several input parameters in which some of the variables were optimized. The cohesive energies of NaCl, SiO2 and Al were calculated within Local Density Approximation (LDA) of Perdew Wang of the density functional theory. The results obtained from the computation of the cohesive energies of  NaCl, SiO2 and Al were 8.38 eV, 12.32 eV and 3.64 eV respectively which is in good agreement when compared to the experimental values of 8.18,12.94 and 3.39eV for NaCl, SiO2 and Al respectively. These energies are within reasonable percentage errors of 2.4%, 4.8% and 6.9% respectively.

 

Keywords: Total and cohesive energy, DFT, lattice constant, bulk modulus, ground state, LDA


How to Cite

Francis, Aungwa, S. G. Abdu, Ali Haruna, and Eli Danladi. 2016. “Computation of the Cohesive Energies of NaCl, SiO2 and Al Using Density Functional Theory”. Physical Science International Journal 11 (3):1-9. https://doi.org/10.9734/PSIJ/2016/26479.

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