Effect of Hartree-Fock Pseudopotential on the First-principles Electronic Structure
arXiv:1802.07052 · doi:10.1039/C8CP00990B
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.
arXiv comment4 figures
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