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research article

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

Bischoff, Thomas  
•
Reshetnyak, Igor  
•
Pasquarello, Alfredo  
May 31, 2019
Physical Review B

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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Type
research article
DOI
10.1103/PhysRevB.99.201114
Web of Science ID

WOS:000470824600002

Author(s)
Bischoff, Thomas  
Reshetnyak, Igor  
Pasquarello, Alfredo  
Date Issued

2019-05-31

Published in
Physical Review B
Volume

99

Issue

20

Article Number

201114

Subjects

Materials Science, Multidisciplinary

•

Physics, Applied

•

Physics, Condensed Matter

•

Materials Science

•

Physics

•

self-consistent theory

•

electronic states

•

exchange

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
Available on Infoscience
June 25, 2019
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/158507
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