Publication date: Jan 07, 2020
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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Readme_DDCAM_input.txt
MD5md5:8523861f4671c9cffbe0569452501037
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762 Bytes | Comment concerning DD-CAM calculation |
CsPbI3_DDPBE0_hybrid_calculation.in
MD5md5:c1670e5897b8126df5a498d06a83bce8
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1.1 KiB | ABINIT input file for DD-PBE0 calculation (hybrid calculation) on CsPbI3 |
CsPbI3_QSGW.in
MD5md5:f78111d2e288402238788ddecf3d1856
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2.2 KiB | ABINIT input file for QSGW calculation on CsPbI3 |
Readme_scripts_finitesize_corrections.txt
MD5md5:509eb98a71c92ab9f965e4fd4b9d391d
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181 Bytes | Comment concerning scripts for finite-size correction scheme |
CsPbI3_DDPBE0_eps_calculation.in
MD5md5:469b25c913451db1ef25a8c7423774d9
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1.2 KiB | ABINIT input file for DD-PBE0 calculation (epsilon calculation) on CsPbI3 |
Pseudopotentials.zip
MD5md5:036df92555f27b5b027f3c9b4df34449
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1.8 MiB | Pseudopotentials (in upf and psp8 format) |
lattice_constants.txt
MD5md5:f85f1459702591f95586248a7d3e37bd
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185 Bytes | List of lattice constants for the cubic phase |
CsPbI3_VI_neutral_alpha02.in
MD5md5:f2c217f3aa2b19937d58a42a086d338b
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2.4 KiB | QE input file (and coordinates) for an iodine vacancy in CsPbI3 |
2020.0003/v1 (version v1) [This version] | Jan 07, 2020 | DOI10.24435/materialscloud:2020.0003/v1 |