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research article

Finite-size corrections of defect energy levels involving ionic polarization

Falletta, Stefano  
•
Wiktor, Julia  
•
Pasquarello, Alfredo  
July 17, 2020
Physical Review B

We develop a scheme for finite-size corrections of vertical transition energies and single-particle energy levels involving defect states with built-in ionic polarization in supercell calculations. The method accounts on an equal footing for the screening of the electrons and of the ionic polarization charge arising from the lattice distortions. We demonstrate the accuracy of our corrections for various defects in MgO and in water by comparing with the dilute limit achieved through the scaling of the system size. The general validity of our formulation is also confirmed through a sum rule that connects vertical transition energies with the formation energies of structurally relaxed defects.

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Type
research article
DOI
10.1103/PhysRevB.102.041115
Web of Science ID

WOS:000549757100002

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

2020-07-17

Published in
Physical Review B
Volume

102

Issue

4

Article Number

041115

Subjects

Materials Science, Multidisciplinary

•

Physics, Applied

•

Physics, Condensed Matter

•

Materials Science

•

Physics

•

temperature

•

exchange

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
Available on Infoscience
July 31, 2020
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/170489
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