Effect of Hartree-Fock pseudopotentials on local density functional theory calculations.

ABSTRACT

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, including a fraction of the Hartree-Fock exchange can be a better approach for such localized states. Here, we develop Hartree-Fock pseudopotentials to be used alongside DFT for solids. The computational cost is on a par with standard DFT. Calculations for a range of II-VI, III-V and group-IV semiconductors with diverse physical properties show an observably improved band gap for systems containing d-electrons, pointing to a new direction in electronic theory.