Repository logo

Infoscience

  • English
  • French
Log In
Logo EPFL, École polytechnique fédérale de Lausanne

Infoscience

  • English
  • French
Log In
  1. Home
  2. Academic and Research Output
  3. Journal articles
  4. Polaron hopping through piecewise-linear functionals
This is not the latest version of this item. The latest version can be found here.
 
research article

Polaron hopping through piecewise-linear functionals

Falletta, Stefano  
•
Pasquarello, Alfredo  
May 15, 2023
Physical Review B

We use piecewise-linear functionals to study the polaron energy landscape and hopping rates in beta-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 multisite 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.

  • Details
  • Versions
  • Metrics
Type
research article
DOI
10.1103/PhysRevB.107.205125
Web of Science ID

WOS:000995692500006

Author(s)
Falletta, Stefano  
Pasquarello, Alfredo  
Date Issued

2023-05-15

Publisher

AMER PHYSICAL SOC

Published in
Physical Review B
Volume

107

Issue

20

Article Number

205125

Subjects

Materials Science, Multidisciplinary

•

Physics, Applied

•

Physics, Condensed Matter

•

Materials Science

•

Physics

•

electronic-structure

•

1st-principles calculations

•

charge-transport

•

self-interaction

•

hubbard-u

•

density

•

spectra

•

anatase

•

number

•

luminescence

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
Available on Infoscience
June 19, 2023
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/198292
Logo EPFL, École polytechnique fédérale de Lausanne
  • Contact
  • infoscience@epfl.ch

  • Follow us on Facebook
  • Follow us on Instagram
  • Follow us on LinkedIn
  • Follow us on X
  • Follow us on Youtube
AccessibilityLegal noticePrivacy policyCookie settingsEnd User AgreementGet helpFeedback

Infoscience is a service managed and provided by the Library and IT Services of EPFL. © EPFL, tous droits réservés