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  4. Comparison between various finite-size supercell correction schemes for charged defect calculations
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conference paper

Comparison between various finite-size supercell correction schemes for charged defect calculations

Komsa, Hannu-Pekka  
•
Rantala, Tapio
•
Pasquarello, Alfredo  
2012
Physica B-Condensed Matter
26th International Conference on Defects in Semiconductors (ICDS)

We present a comparison of the most common finite-size supercell correction schemes for charged defects in density functional theory calculations. Considered schemes include those proposed by Makov and Payne (MP), Lany and Zunger (LZ), and Freysoldt, Neugebauer, and Van de Walle (FNV). The role of the potential alignment is also assessed. Supercells of various sizes are considered and the corrected formation energies are compared to the values obtained by extrapolation to large supercells. For defects with localized charge distributions, we generally find that the FNV scheme slightly improves upon the LZ one, while the MP scheme generally overcorrects except for point-charge-like defects. We also encountered more complex situations in which the extrapolated values do not coincide. Inspection of the defect electronic structure indicates that this occurs when the defect Kohn-Sham states are degenerate with band-edge states of the host. (C) 2011 Elsevier B.V. All rights reserved.

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Type
conference paper
DOI
10.1016/j.physb.2011.08.028
Web of Science ID

WOS:000305790800063

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

2012

Published in
Physica B-Condensed Matter
Volume

407

Start page

3063

End page

3067

Subjects

Defect

•

Finite-size supercell

•

Dft

•

Total-Energy Calculations

•

Wave Basis-Set

Editorial or Peer reviewed

NON-REVIEWED

Written at

EPFL

EPFL units
CSEA  
Event nameEvent placeEvent date
26th International Conference on Defects in Semiconductors (ICDS)

Nelson, NEW ZEALAND

Jul 18-22, 2011

Available on Infoscience
July 27, 2012
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/84228
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