Nonempirical hybrid functionals for band gaps of inorganic metal-halide perovskites

Authors: Thomas Bischoff1*, Julia Wiktor2*, Wei Chen3*, Alfredo Pasquarello1*

  1. Chaire de Simulation à l'Echelle Atomique (CSEA), École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland
  2. Department of Physics, Chalmers University of Technology, SE-412 96 Gothenberg, Sweden
  3. Institute of Condensed Matter and Nanoscience (IMCN), Université catholique de Louvain, B-1348 Louvain-la-Neuve, Belgium
  • Corresponding authors emails:,,,

DOI10.24435/materialscloud:2020.0003/v1 (version v1, submitted on 07 January 2020)

How to cite this entry

Thomas Bischoff, Julia Wiktor, Wei Chen, Alfredo Pasquarello, Nonempirical hybrid functionals for band gaps of inorganic metal-halide perovskites, Materials Cloud Archive (2020), doi: 10.24435/materialscloud:2020.0003/v1.


Nonempirical hybrid functionals are investigated for band-gap predictions of inorganic metal-halide perovskites belonging to the class CsBX3 , with B = Ge, Sn, Pb and X = Cl, Br, I. We consider both global and range-separated hybrid functionals and determine the parameters through two different schemes. The first scheme is based on the static screening response of the material and thus yields dielectric-dependent hybrid functionals. The second scheme defines the hybrid functionals through the enforcement of Koopmans’ condition for localized defect states. We also carry out quasiparticle self-consistent GW calculations with vertex corrections to establish state-of-the-art references. For the investigated class of materials, dielectric-dependent functionals and those fulfilling Koopmans’ condition yield band gaps of comparable accuracy (∼0.2 eV), but the former only require calculations for the primitive unit cell and are less subject to the specifics of the material.

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File name Size Description
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762 Bytes Comment concerning DD-CAM calculation
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1.1 KiB ABINIT input file for DD-PBE0 calculation (hybrid calculation) on CsPbI3
MD5MD5: f78111d2e288402238788ddecf3d1856
2.2 KiB ABINIT input file for QSGW calculation on CsPbI3
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181 Bytes Comment concerning scripts for finite-size correction scheme
MD5MD5: 469b25c913451db1ef25a8c7423774d9
1.2 KiB ABINIT input file for DD-PBE0 calculation (epsilon calculation) on CsPbI3
MD5MD5: 036df92555f27b5b027f3c9b4df34449
1.8 MiB Pseudopotentials (in upf and psp8 format)
MD5MD5: f85f1459702591f95586248a7d3e37bd
185 Bytes List of lattice constants for the cubic phase
MD5MD5: f2c217f3aa2b19937d58a42a086d338b
2.4 KiB QE input file (and coordinates) for an iodine vacancy in CsPbI3


Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.


EPFL SNSF band gaps nonempirical hybrid functionals perovskites

Version history

07 January 2020 [This version]