Effect of Hartree–Fock pseudopotentials on local density functional theory calculations. Issue 27 (2nd July 2018) - Tan, Hengxin
Abstract : Optimal choice of the element-specific pseudopotential improves the band gap. 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.