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Issue 27, 2018
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Effect of Hartree–Fock pseudopotentials on local density functional theory calculations

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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.

Graphical abstract: Effect of Hartree–Fock pseudopotentials on local density functional theory calculations

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Publication details

The article was received on 11 Feb 2018, accepted on 22 Jun 2018 and first published on 25 Jun 2018


Article type: Paper
DOI: 10.1039/C8CP00990B
Citation: Phys. Chem. Chem. Phys., 2018,20, 18844-18849
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    Effect of Hartree–Fock pseudopotentials on local density functional theory calculations

    H. Tan, Y. Li, S. B. Zhang and W. Duan, Phys. Chem. Chem. Phys., 2018, 20, 18844
    DOI: 10.1039/C8CP00990B

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