materialscloud:2024.199
Published December 12, 2024 | Version v1
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Migration of hole polarons in anatase and rutile TiO₂ through piecewise-linear functionals

Creators

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

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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.

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References

Journal reference
G. Palermo, S. Falletta, A. Pasquarello, Phys. Rev. B (accepted)