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

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: thomas.bischoff@epfl.ch, julia.wiktor@chalmers.se, wei.chen@uclouvain.be, alfredo.pasquarello@epfl.ch
DOI10.24435/materialscloud:2020.0003/v1 [version v1]

Publication date: Jan 07, 2020

How to cite this record

Thomas Bischoff, Julia Wiktor, Wei Chen, Alfredo Pasquarello, Nonempirical hybrid functionals for band gaps of inorganic metal-halide perovskites, Materials Cloud Archive 2020.0003/v1 (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
762 Bytes Comment concerning DD-CAM calculation
1.1 KiB ABINIT input file for DD-PBE0 calculation (hybrid calculation) on CsPbI3
2.2 KiB ABINIT input file for QSGW calculation on CsPbI3
181 Bytes Comment concerning scripts for finite-size correction scheme
1.2 KiB ABINIT input file for DD-PBE0 calculation (epsilon calculation) on CsPbI3
1.8 MiB Pseudopotentials (in upf and psp8 format)
185 Bytes List of lattice constants for the cubic phase
2.4 KiB QE input file (and coordinates) for an iodine vacancy in CsPbI3


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EPFL SNSF band gaps nonempirical hybrid functionals perovskites

Version history:

2020.0003/v1 (version v1) [This version] Jan 07, 2020 DOI10.24435/materialscloud:2020.0003/v1