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research article

Finite-Size Supercell Correction for Charged Defects at Surfaces and Interfaces

Komsa, Hannu-Pekka  
•
Pasquarello, Alfredo  
2013
Physical Review Letters

A finite-size supercell correction scheme is introduced for the formation energy of charged defects at surfaces and interfaces. The scheme combines classical electrostatics with the dielectric profile and the electrostatic potential extracted from the electronic-structure calculation. Spurious electrostatic interactions are removed while retaining the dielectric and quantum-mechanical features of the system of interest, which may have no interface (bulk), a single interface or surface, or two interfaces. A pertinent extrapolation scheme validates the proposed corrections. Applications to the charged Cl vacancy at the surface of NaCl and to the dangling bond at the Si(100) surface show that the corrected formation energies are largely independent of the supercell dimensions and of the size of the vacuum region. DOI: 10.1103/PhysRevLett.110.095505

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Type
research article
DOI
10.1103/PhysRevLett.110.095505
Web of Science ID

WOS:000315488300009

Author(s)
Komsa, Hannu-Pekka  
Pasquarello, Alfredo  
Date Issued

2013

Publisher

American Physical Society

Published in
Physical Review Letters
Volume

110

Issue

9

Article Number

095505

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
Available on Infoscience
March 28, 2013
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/90728
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