Migration of hole polarons in anatase and rutile TiO₂ through piecewise-linear functionals

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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>Palermo, Giorgio</dc:creator>
  <dc:creator>Falletta, Stefano</dc:creator>
  <dc:creator>Pasquarello, Alfredo</dc:creator>
  <dc:date>2024-12-12</dc:date>
  <dc:description>This dataset contains the optimized structures of hole polarons in anatase and rutile TiO₂, calculated using the DFT+U and PBE0(α) functionals, with parameters tuned to satisfy the piecewise linearity condition. It also includes hole polaron migration paths in anatase and rutile, optimized using the nudged elastic band method at the DFT+U level. Additionally, pristine TiO₂ structures and an example input file for Quantum ESPRESSO are provided.</dc:description>
  <dc:identifier>https://materialscloud-archive-failover.cineca.it/record/2024.199</dc:identifier>
  <dc:identifier>doi:10.24435/materialscloud:fq-5y</dc:identifier>
  <dc:identifier>mcid:2024.199</dc:identifier>
  <dc:identifier>oai:materialscloud.org:2462</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>tio2</dc:subject>
  <dc:subject>polaron</dc:subject>
  <dc:subject>anatase</dc:subject>
  <dc:subject>rutile</dc:subject>
  <dc:subject>hopping</dc:subject>
  <dc:subject>semiconductor</dc:subject>
  <dc:title>Migration of hole polarons in anatase and rutile TiO₂ through piecewise-linear functionals</dc:title>
  <dc:type>Dataset</dc:type>
</oai_dc:dc>