Empirical Model for Accurate Bandgap Prediction in Cubic Solids

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Adewumi I. Popoola
Babatunde S. Falaye


An empirical model is developed and tested on cubic solids for the calculation of bandgaps. The dataset for the model is derived from a semi-local approximation in which the local density approximation (LDA) treats the exchange-correlation energy and potential. The agreement between obtained result and experimental data is very good and is of the same order as the more expensive methods.

Semi-local approximation, exchange-correlation energy, bandgap, cubic solids.

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How to Cite
Popoola, A. I., & Falaye, B. S. (2020). Empirical Model for Accurate Bandgap Prediction in Cubic Solids. Journal of Materials Science Research and Reviews, 5(1), 1-6. Retrieved from http://journaljmsrr.com/index.php/JMSRR/article/view/30123
Original Research Article


Kohn W, Sham LJ. Self-Consistent equations including exchange and correlation effects. Physical Reviews A. 1965;140:1133-1139.

Perdew JP, Wang Y. Accurate and simple analytic representation of the electron-gas correlation energy. Physical Reviews B. 1992;45(23):13244–13249.

Perdew JP, Burke K, Ernzerhof M. Generalized gradient approximation made simple. Physical Review Letters. 1996;77: 3865.

Magyar RJ, Fleszar A, Gross EKU. Exact-exchange density-functional calculations for noble-gas solids Physical Reviews B. 2004;69:045111.

Sharma S, Dewhurst JK, Ambrosch-Draxl C. All-electron exact exchange treatment of semiconductors: Effect of Core-Valence Interaction on Band-Gap and d-Band Position Physical Reviews Letter. 2005;95: 136402.

Anisimov VI, Zaanen J, Andersen OK. Band theory and Mott insulators: Hubbard U instead of Stoner Physical Reviews B. 1991;44:943.

Heyd J, Peralta JE, Scuseria GE, Martin RL. Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional. Journal of Chemical Physics. 2005;123:174101.

Paier J, Marsman M, Hummer K, Kresse G, Angyan JG. Screened hybrid density functionals applied to solids .Journal of Chemical Physics. 2006;124–125:249901.

Kunes C, Anisimov VI, Skornyakov SL, Lukoyanov AV, Vollhardt D. NiO: corellated band structure of a charge-transfer insulator. Physical. Review Letter. 2007;99:156404.

Aulbur WG, Stadele M, Gorling A. Role of semicore states in the electronic structure of group-III nitrides: An exact-exchange study. Physical. Review B. 2000;62:7121.

Faleev SV, van Schilfgaarde M, Kotani T. All-Electron Self-Consistent GW Approximation: Application to Si, MnO and NiO. Physical Review Letter. 2004;93: 126406.

van Schilfgaarde M, Kotani T, Faleev SV Adequacy of approximations in theory in GW theory Physical. Review. B. 2006;74: 245125.

Chantis AN, van Schilfgaarde M, Kotani T. Quasiparticle self-consistent GW study of cuprates: Electronic structure, model parameters and the two-band theory for Tc. Physical. Review B. 2007;76:165126.

Shishkin M, Kresse G. Self-consistent GW calculations for semiconductors and insulators Physical Review B. 2007;75: 235102.

Shishkin M, Marsman M, Kresse. Accurate quasiparticle spectra from self-consistent GW Calculations with Vertex Corrections. Physical Review Letter. 2007;99:246403.

Fabien Tran, Peter Blaha. Accurate band gaps of semiconductors and insulators with a semi local exchange-correlation potential. Physical Review Letter. 2009; 102:226401.

Gülden K, Neşe Güler U. A study on multiple linear regression analysis. Procedia - Social and Behavioral Sciences. 2013;106:234–240.

Giannozzi P, Baroni S, Bonini N, Calandra M, Car R, Cavazzoni C et al. Quantum Espresso: A modular and open-source software project for quantum simulations of materials. Journal of Physics. Condensed Matter. 2009;21:395502.

Gutowski J, Sebald K, Voss T. Semiconductors. Berlin: Springer. 2009; 44B:75.

Kittel C. Introduction to solid physics. New York: John Wiley. 1986;6:185.

Marsman M, Paier J, Stroppa A, Kresse G. Hybrid functionals applied to extended systems Journal of Physics Condensed Matter. 2008;20:064201.

Oba F, Togo A, Tanaka I, Paier Jand Kresse G. Defect energetics in ZnO: A hybrid Hartree-Fock density functional study. Physical Review B. 2008;77: 245202.