Accurate and efficient band-gap predictions for metal halide perovskites at finite temperature: corresponding atomic structures at the certain temperature

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<oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
  <dc:creator>Wang, Haiyuan</dc:creator>
  <dc:creator>Tal, Alexey</dc:creator>
  <dc:creator>Bischoff, Thomas</dc:creator>
  <dc:creator>Gono, Patrick</dc:creator>
  <dc:creator>Pasquarello, Alfredo</dc:creator>
  <dc:date>2022-03-04</dc:date>
  <dc:description>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.</dc:description>
  <dc:identifier>https://staging-archive.materialscloud.org/record/2022.35</dc:identifier>
  <dc:identifier>doi:10.24435/materialscloud:b2-bj</dc:identifier>
  <dc:identifier>mcid:2022.35</dc:identifier>
  <dc:identifier>oai:materialscloud.org:1279</dc:identifier>
  <dc:language>en</dc:language>
  <dc:publisher>Materials Cloud</dc:publisher>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
  <dc:subject>perovskites</dc:subject>
  <dc:subject>band gap</dc:subject>
  <dc:subject>phonon</dc:subject>
  <dc:subject>temperature</dc:subject>
  <dc:subject>nuclear quantum effects</dc:subject>
  <dc:subject>special displacement method</dc:subject>
  <dc:title>Accurate and efficient band-gap predictions for metal halide perovskites at finite temperature: corresponding atomic structures at the certain temperature</dc:title>
  <dc:type>Dataset</dc:type>
</oai_dc:dc>