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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
- Audit Status
- Audits have not yet been run on this file.
- Characterization
-
File format: x-gzip (GZIP Format, GZIP)
Mime type: application/x-gzip
File size: 34219066
Last modified: 2024:08:23 16:00:48+01:00
Filename: DATA_REPO.d.tar.gz
Original checksum: 30fb3a51615ab2fc212a6441540c8dd2
User Activity | Date |
---|---|
User N. Syrotiuk has updated Local Exchange-Correlation Potentials by Density Inversion in Solids [dataset] | 5 days ago |
User N. Syrotiuk has updated Local Exchange-Correlation Potentials by Density Inversion in Solids [dataset] | 5 days ago |
User N. Syrotiuk has updated Local Exchange-Correlation Potentials by Density Inversion in Solids [dataset] | 5 days ago |