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

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.

Identifier
Source https://archive.materialscloud.org/record/2024.199
Metadata Access https://archive.materialscloud.org/xml?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:2462
Provenance
Creator Palermo, Giorgio; Falletta, Stefano; Pasquarello, Alfredo
Publisher Materials Cloud
Publication Year 2024
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type Dataset
Discipline Materials Science and Engineering