Hartree-Fock Pseudopotentials for Improved Band Gap Description of Density Functional Theory

Density functional theory (DFT) can run into serious difficulties with localized states in elements such as transition metals with occupied-d states and oxygen. In contrast, Hartree-Fock (HF) method can be a better approach for such localized states. Here, we develop HF pseudopotentials (PPs) to be used alongside with DFT for solids. Calculations for a range of semiconductors with diverse physical properties show noticeably improved band gaps, especially for those late-transation-metal-based ones. We also find the HF PP-based HSE calculations yield significantly improved band gap for such systems with no need to tune any parameter, compared to the PBE PP-based HSE calculations. Moreover, by taking ZnO as an example, we also showed how the levels of the Zn 3p, Zn 3d affect the electronic properties such as the fundamental band gap and the d-band width.