Giorgio Palermo^1*, Stefano Falletta¹, Alfredo Pasquarello¹

1 Chaire de Simulation à l’Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

* Corresponding authors emails: giorgio.palermo@epfl.ch

DOI10.24435/materialscloud:fq-5y [version v1]

Publication date: Dec 12, 2024

How to cite this record

Giorgio Palermo, Stefano Falletta, Alfredo Pasquarello, Migration of hole polarons in anatase and rutile TiO₂ through piecewise-linear functionals, Materials Cloud Archive 2024.199 (2024), https://doi.org/10.24435/materialscloud:fq-5y

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.

Materials Cloud sections using this data

Files

File name	Size	Description
tio2-hole-polarons.zip MD5md5:cea3cab3e44075275aafe882a2f01ba6	653.6 KiB	structures and example input file

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

tio2 polaron anatase rutile hopping semiconductor