Effect of Hartree–Fock pseudopotentials on local density functional theory calculations. Issue 27 (2nd July 2018)

• Record Type: Journal Article
• Authors: Tan, Hengxin; Li, Yuanchang; Zhang, S. B.; Duan, Wenhui
• Is Part Of: Physical chemistry chemical physics. Volume 20:Issue 27(2018)
• Page Start: 18844
• Page End: 18849
• Publication Date: 2018-07-02
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c8cp00990b
• Languages: English
• ISSNs: 1463-9076

Abstract

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.