2026-06-05T11:49:10Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:1568 2022-12-06T09:38:23Z openaire_data community-mcarchive

Wang, Haiyuan Wang, Haiyuan Tal, Alexey Bischoff, Thomas Gono, Patrick Pasquarello, Alfredo 2022-12-06 We develop a computationally efficient scheme to accurately determine finite-temperature band gaps. We here focus on materials belonging to the class ABX3 (A = Rb, Cs; B = Ge, Sn, Pb; and X = F, Cl, Br, I), which includes halide perovskites. First, an initial estimate of the band gap is provided for the ideal crystalline structure through the use of a range-separated hybrid functional, in which the parameters are determined nonempirically from the electron density and the high-frequency dielectric constant. Next, we consider two kinds of band-gap corrections to account for spin-orbit coupling and thermal vibrations including zero-point motions. In particular, the latter effect is accounted for through the special displacement method, which consists in using a single distorted configuration obtained from the vibrational frequencies and eigenmodes, thereby avoiding lengthy molecular dynamics. The sequential consideration of both corrections systematically improves the band gaps, reaching a mean absolute error of 0.17 eV with respect to experimental values. The computational efficiency of our scheme stems from the fact that only a single calculation at the hybrid-functional level is required and that it is sufficient to evaluate the corrections at the semilocal level of theory. Our scheme is particularly convenient for large-size systems and for the screening of large databases of materials. This entry provides the ideal atomic structures and the distorted atomic structures at certain temperature including zero-point motions, generated by special displacement method. application/zip application/zip application/zip application/zip text/markdown https://doi.org/10.24435/materialscloud:jp-61 oai:materialscloud.org:1568 mcid:2022.163 eng Materials Cloud https://doi.org/10.1038/s41524-022-00869-6 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:f7-64 info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode perovskites band gap phonon temperature nuclear quantum effects special displacement method Accurate and efficient band-gap predictions for metal halide perovskites at finite temperature info:eu-repo/semantics/other