Adjustable potential probes for band-gap predictions of extended systems through nonempirical hybrid functionals
- Chaire de Simulation à l'Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland
DOI10.24435/materialscloud:2019.0039/v1 (version v1, submitted on 08 August 2019)
How to cite this entry
Thomas Bischoff, Igor Reshetnyak, Alfredo Pasquarello, Adjustable potential probes for band-gap predictions of extended systems through nonempirical hybrid functionals, Materials Cloud Archive (2019), doi: 10.24435/materialscloud:2019.0039/v1.
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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|59.6 KiB||Pseudopotential (in upf-format) for a local potential probe with sigma = 0.5 bohr|
|69.8 KiB||Pseudopotential (in upf-format) for a nonlocal potential probe with D = -12.5 Ry|
|6.4 KiB||Matlab scripts of the finite-size correction scheme|
|3.3 KiB||QE input file (and coordinates) for a neutral hydrogen interstitial in AlP|
|3.3 KiB||QE input file (and coordinates) for a neutral hydrogen interstitial in C|
|3.2 KiB||QE input file (and coordinates) for a neutral hydrogen interstitial in MgO|
08 August 2019 [This version]