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Adjustable potential probes for band-gap predictions of extended systems through nonempirical hybrid functionals

Thomas Bischoff1*, Igor Reshetnyak1*, Alfredo Pasquarello1*

1 Chaire de Simulation à l'Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

* Corresponding authors emails: thomas.bischoff@epfl.ch, igor.reshetnyak@epfl.ch, alfredo.pasquarello@epfl.ch
DOI10.24435/materialscloud:2019.0039/v1 [version v1]

Publication date: Aug 08, 2019

How to cite this record

Thomas Bischoff, Igor Reshetnyak, Alfredo Pasquarello, Adjustable potential probes for band-gap predictions of extended systems through nonempirical hybrid functionals, Materials Cloud Archive 2019.0039/v1 (2019), doi: 10.24435/materialscloud:2019.0039/v1.

Description

We describe a nonempirical procedure for achieving accurate band gaps of extended systems through the insertion of suitably defined potential probes. By enforcing Koopmans' condition on the resulting localized electronic states, we determine the optimal fraction of Fock exchange to be used in the adopted hybrid functional. As potential probes, we consider point defects, the hydrogen interstitial, and various adjustable potentials that allow us to vary the energy level of the localized state in the band gap. By monitoring the delocalized screening charge, we achieve a measure of the degree of hybridization with the band states, which can be used to improve the band-gap estimate. Application of this methodology to AlP, C, and MgO yields band gaps differing by less than 0.2 eV from experiment.

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Files

File name Size Description
localprobe_05bohr.upf
MD5md5:0a6b951e4ae6d4ae3a622b01e482f4bb
59.6 KiB Pseudopotential (in upf-format) for a local potential probe with sigma = 0.5 bohr
nonlocalprobe_m125Ry.upf
MD5md5:1ae15314e3027e6ef8027ec2d7b17fc4
69.8 KiB Pseudopotential (in upf-format) for a nonlocal potential probe with D = -12.5 Ry
scripts_finitesize_corrections.zip
MD5md5:8c3bcf6228eb7bd82ebf41eb1b63d95c
6.4 KiB Matlab scripts of the finite-size correction scheme
AlP_Hinterstitial_neutral_alpha02.in
MD5md5:ae725d82e4a656664e0a0ad860c089bc
3.3 KiB QE input file (and coordinates) for a neutral hydrogen interstitial in AlP
C_Hinterstitial_neutral_alpha02.in
MD5md5:6c788af4142dd0e8d99090b9bd87159b
3.3 KiB QE input file (and coordinates) for a neutral hydrogen interstitial in C
MgO_Hinterstitial_neutral_alpha035.in
MD5md5:ec50b55fe72a699778bc2767f362b0f9
3.2 KiB QE input file (and coordinates) for a neutral hydrogen interstitial in MgO

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

Keywords

First principles Band gap Hybrid functional Point defect Potential probe

Version history:

2019.0039/v1 (version v1) [This version] Aug 08, 2019 DOI10.24435/materialscloud:2019.0039/v1