The energetics of oxide surfaces by quantum Monte Carlo

Journal of Physics Condensed Matter

Volumn 18, Issue 35, 2006, Pages

  Alfe D ^a   Gillan, M J ^a  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; INTERFACIAL ENERGY; MONTE CARLO METHODS; OXIDES; PROBABILITY DENSITY FUNCTION; SURFACE PHENOMENA;

CORRELATION ENERGY; GENERALIZED GRADIENT APPROXIMATIONS (GGA); LOCAL DENSITY APPROXIMATION (LDA); SURFACE FORMATION ENERGY;

QUANTUM THEORY;

EID: 33747620527     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/18/35/L01     Document Type: Article

References (31)

1. See e.g. Reuter K and Scheffler M 2003 Phys. Rev. Lett. 90 046103
2. Honkala K, Hellman A, Remediakis I N, Logadottir A, Carlsson A, Dahl S, Christensen C H and Norskov J K 2005 Science 307 555
3. Martin R M 2004 Electronic Structure: Basic Theory and Practical Methods (Cambridge: Cambridge University Press)
4. Yu D and Scheffler M 2004 Phys. Rev. B 70 155417
5. Mattsson A E and Jennison D R 2002 Surf. Sci. Lett. 520 L611
6. Foulkes W M C, Mita L, Needs R J and Rajagopal G 2001 Rev. Mod. Phys. 73 33
7. Methfessel M, Hennig D and Scheffler M 1992 Phys. Rev. B 46 4816
8. Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
9. Da Dilva J L F, Stampfl C and Scheffler M 2006 Surf. Sci. 600 703
10. Bombis C, Emundts A, Nowicki M and Bonzel H P 2002 Surf. Sci. 511 83
11. See e.g. Goniakowski J, Holender J M, Kantorovich L N and Gillan M J 1996 Phys. Rev. B 53 957
12. Tosi M P 1964 Solid State Physics vol 16 ed F Seitz and D Turnbull (New York: Academic) p1 and references therein
13. Acioli P H and Ceperley D M 1996 Phys. Rev. B 54 17199
14. Sottile F and Ballone P 2001 Phys. Rev. B 64 045105
15. Yan Z, Perdew J P, Kurth S, Fiolhais C and Almeida L 2000 Phys. Rev. B 61 2595
16. Pitarke J M 2004 Phys. Rev. B 70 087401
17. Almeida L M, Perdew J P and Fiolhais C 2002 Phys. Rev. B 66 075115
18. Perdew J P, Kurth S, Zupan A and Blaha P 1999 Phys. Rev. Lett. 82 2544
19. Tao J, Perdew J P, Staroverov V N and Scuseria G E 2003 Phys. Rev. Lett. 91 146401
20. Mattsson A E and Kohn W 2001 J. Chem. Phys. 115 3441
21. Kantorovich L, Holender J and Gillan M 1995 Surf. Sci. 343 221
22. Kresse J and Furthmüller J 1996 Phys. Rev. B 54 11169
23. Alfè D, Alfredsson M, Brodholt J, Gillan M J, Towler M D and Needs R J 2005 Phys. Rev. B 72 014114
24. Alfè D and Gillan M J 2005 Phys. Rev. B 71 220101(R)
25. Needs R J, Towler M D, Drummond N D and Kent P R C 2004 CASINO Version 1.7 User Manual University of Cambridge, Cambridge
26. Baroni S, Dal Corso A, de Gironcoli S and Giannozzi P http://www.pwscf.org
27. Alfè D and Gillan M J 2004 Phys. Rev. B 70 161101(R)
28. Lee M W, Mella M and Rappe A M 2005 J. Chem. Phys. 122 244103
29. Pisani C, Capecchi G, Cassassa S and Maschio L 2005 Mol. Phys. 103 2527
30. McHale J M, Auroux A, Perrotta A J and Navrotsky A 1997 Science 277 788
31. See e.g. Shklyaev O E, Beck M J, Asta M, Miksis M J and Voorhees P W 2005 Phys. Rev. Lett. 94 176102 and references therein