Polaron hopping through piecewise-linear functionals

DOI

We use piecewise-linear functionals to study the polaron energy landscape and hopping rates in 𝜷-Ga₂O₃, which we adopt as an example of an anisotropic material hosting multiple polaronic states. We illustrate various functionals for polaron localization, including a hybrid functional and two types of semilocal functionals, and discuss how to ensure the piecewise linearity condition. Then, we determine the formation energies of stable polarons, and show that single-site and multi-site polaronic states can be found in close energetic competition. We calculate the hyperfine and superhyperfine parameters associated with each polaron, and discuss the comparison with experiment. Next, we perform nudged-elastic-band calculations to determine energy landscapes and hole transfer rates of all first-nearest-neighbor polaron hoppings. We show that when the piecewise linearity condition is ensured polaron properties are robust upon variation of the functional adopted, including formation energies, energy barriers, and charge transfer rates. This supports the use of semilocal functionals for calculating polaron transport properties.

Identifier
DOI https://doi.org/10.24435/materialscloud:fy-86
Related Identifier https://journals.aps.org/prb/accepted/ba071Kd9Oca1080016c54de6f18ef1ccae0ee19a1
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:zj-0b
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:1754
Provenance
Creator Falletta, Stefano; Pasquarello, Alfredo
Publisher Materials Cloud
Contributor Falletta, Stefano; Pasquarello, Alfredo
Publication Year 2023
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 info:eu-repo/semantics/other
Format application/zip; chemical/x-xyz; text/markdown
Discipline Materials Science and Engineering