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

Physica B: Condensed Matter

Volumn 407, Issue 15, 2012, Pages 3063-3067

  Komsa, Hannu Pekka ^a,b   Rantala, Tapio ^b   Pasquarello, Alfredo ^a  

^a EPFL   (Switzerland)

^b TAMPERE UNIVERSITY OF TECHNOLOGY   (Finland)

Author keywords

Defect; DFT; Finite size supercell

Indexed keywords

BAND EDGE; CHARGED DEFECTS; CORRECTION SCHEMES; DENSITY FUNCTIONAL THEORY CALCULATIONS; DFT; FORMATION ENERGIES; SUPER CELL;

DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; EXTRAPOLATION;

DEFECTS;

EID: 84862010815     PISSN: 09214526     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physb.2011.08.028     Document Type: Conference Paper

References (12)

1. M. Leslie, and M.J. Gillan J. Phys. C: Solid State Phys. 18 1985 973
2. G. Makov, and M.C. Payne Phys. Rev. B 51 1995 4014
3. P.A. Schultz Phys. Rev. Lett. 584 2000 1942
4. C.G. Van de Walle, and J. Neugebauer J. Appl. Phys. 95 2004 3851
5. C.W.M. Castleton, A. Höglund, and S. Mirbt Phys. Rev. B 73 2006 035215
6. S. Lany, and A. Zunger Phys. Rev. B 78 2008 235104
7. C. Freysoldt, J. Neugebauer, and C.G. Van de Walle Phys. Rev. Lett. 102 2009 016402
8. S. Lany, and A. Zunger Model. Simul. Mater. Sci. Eng. 17 2009 084002
9. C. Freysoldt, J. Neugebauer, and C.G. Van de Walle Phys. Status Solidi B 248 2011 1067
10. G. Kresse, and J. Furthmüller Comput. Mater. Sci. 6 1996 15
11. G. Kresse, and J. Furthmüller Phys. Rev. B 54 1996 11169
12. C.W.M. Castleton, and S. Mirbt Phys. Rev. B 70 2004 195202