5 years ago

An Empirical, yet Practical Way To Predict the Band Gap in Solids by Using Density Functional Band Structure Calculations

An Empirical, yet Practical Way To Predict the Band Gap in Solids by Using Density Functional Band Structure Calculations
Ángel Morales-García, Rosendo Valero, Francesc Illas
Band structure calculations based on density functional theory (DFT) with local or gradient-corrected exchange-correlation potentials are known to severely underestimate the band gap of semiconducting and insulating materials. Alternative approaches have been proposed: from semiempirical setups, such as the so-called DFT+U, to hybrid density functionals using a fraction of nonlocal Fock exchange, to modifications of semilocal density functionals. However, the resulting methods appear to be material dependent and lack theoretical rigor. The rigorous many-body perturbation theory based on GW methods provides accurate results but at a very high computational cost. Hereby, we show that a linear correlation between the electronic band gaps obtained from standard DFT and GW approaches exists for most materials and argue that (1) this is a strong indication that the problem of predicting band gaps from standard DFT calculation arises from the assignment of a physical meaning to the Kohn–Sham energy levels rather than from intrinsic errors of the DFT methods and (2) it provides a practical way to obtain GW-like quality results from standard DFT calculations. The latter will be especially useful for systems where the unit cell involves a large number of atoms as in the case of doped or defect-containing materials for which GW calculations become unfeasible.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcc.7b07421

DOI: 10.1021/acs.jpcc.7b07421

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