Effect of Hartree-Fock Pseudopotential on the First-principles Electronic Structure

TL;DR

This paper develops Hartree-Fock pseudopotentials compatible with DFT to improve electronic structure calculations, especially for materials with localized d-electron states, achieving better band gap predictions without increased computational cost.

Contribution

The authors introduce HF pseudopotentials for DFT calculations, enhancing accuracy for localized states in semiconductors without additional computational expense.

Findings

Improved band gap predictions for d-electron systems

Compatibility of HF pseudopotentials with standard DFT

Potential new direction in electronic structure theory

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