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Local Exchange-Correlation Potentials by Density Inversion in Solids [dataset] Open Access

Following Hollins et al. [J. Phys.: Condens. Matter 29, 04LT01 (2017)], we invert the electronic ground state densities for various semiconducting and insulating solids calculated using several density functional approximations within the generalised Kohn-Sham (GKS) scheme, Hartree-Fock (HF) theory and the LDA+U method. The band structures from the resulting local exchange-correlation (LXC) Kohn-Sham potential for these densities are then compared with the band structures of the original GKS method. We find the LXC potential obtained from the HF density systematically predicts band gaps in good agreement with experiment, even in strongly correlated transition metal monoxides (TMOs). Furthermore, we find that the HSE06 and PBE0 hybrid functionals yield similar densities and LXC potentials and in weakly correlated systems, these potentials are similar to PBE. For LDA+U densities, the LXC potential effectively reverses the flattening of bands caused by over-localisation by a large Hubbard-U value, while for meta-GGAs, we find only small differences between the GKS and LXC results demonstrating that the non-locality of meta-GGAs is weak.

Descriptions

Resource type

Dataset

Contributors

Creator: Ravindran, Visagan ¹
Creator: Gidopoulos, Nikitas ¹
Creator: Clark, Stewart ¹

¹ Durham University, UK

Funder

Engineering and Physical Sciences Research Council
Durham Doctoral Scholarship

Research methods

Other description

Keyword

Band structure
Density of states
Electronic structure
CASTEP
Density inversion
Density functional theory

Subject

Solids--Density
Electronic structure
Condensed matter--Research

Location

Language

Cited in

Identifier

ark:/32150/r18w32r562d
doi:10.15128/r18w32r562d

Rights

Creative Commons Attribution 4.0 International (CC BY)

Publisher

Durham University

Date Created

File Details

Depositor

V. Ravindran

Date Uploaded

23 August 2024, 15:08:42

Date Modified

27 August 2024, 10:08:28

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File format: x-gzip (GZIP Format, GZIP)

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File size: 34219066

Last modified: 2024:08:23 16:00:48+01:00

Filename: DATA_REPO.d.tar.gz

Original checksum: 30fb3a51615ab2fc212a6441540c8dd2