High-throughput hybrid-functional DFT investigation of materials band gaps and formation energies

The improvement in calculated materials properties with Heyd-Scuseria-Ernzerhof (HSE) hybrid-functional method over conventional density functional theory (DFT) is often not systematic and has yet to be evaluated thoroughly for different classes of materials. As HSE calculations are significantly more expensive than conventional DFT calculations with the semi-local Perdew-Burke-Ernzerhof (PBE) exchange correlation, it is highly desirable to have the ability to determine a priori which method would provide more accurate results for a certain electronic or thermodynamic property. In this contribution, we present a high-throughput hybrid-functional (HSE) DFT database of band gaps and formation energies for over a thousand materials. Comparing with experimental data, we found that materials band gaps obtained through HSE are more accurate than those from PBE. In general, PBE tends to underestimate the band gaps, while HSE significantly decreases the average prediction error from ~1.1 eV down to ~0.5 eV. For formation energies, there is a linear correlation between formation energies calculate by HSE and PBE, where PBE is systematically lower in magnitude than HSE.