First-principles study of the reconstruction and hydroxylation of the polar NiO(111) surface

Physica Status Solidi (B) Basic Research

Volumn 248, Issue 10, 2011, Pages 2229-2241

  Ebensperger, Christina ^a   Meyer, Bernd ^a  

^a UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

Author keywords

Density functional theory; NiO; Phase transitions; Polar surfaces; Structure

Indexed keywords

EID: 80053313664     PISSN: 03701972     EISSN: 15213951     Source Type: Journal    
DOI: 10.1002/pssb.201147104     Document Type: Article

References (59)

1. S. Soeya, S. Nakamura, T. Imagawa, and S. Narishige, J. Appl. Phys. 77, 5838-5842 (1995).
2. J. M. Thomas and W. J. Thomas, Principles and Practice of Heterogeneous Catalysis (Wiley-VCH, Weinheim, Germany, 1996).
3. J. R. Sohn, H. W. Kim, M. Y. Park, E. H. Park, J. T. Kim, and S. E. Park, Appl. Catal. A 128, 127-141 (1995).
4. A. V. Lavrenov, E. A. Buluchevskii, M. A. Moiseenko, V. A. Drozdov, A. B. Arbuzov, T. I. Gulyaeva, V. A. Likholobov, and V. K. Duplyakin, Kinet. Catal. 51, 404-409 (2010).
5. P. W. Tasker, J. Phys. C: Sold State Phys. 12, 4977-4984 (1979).
6. C. Noguera, J. Phys.: Condens. Matter 12, R367- R410 (2000).
7. J. Goniakowski, F. Finocchi, and C. Noguera, Rep. Prog. Phys. 71, 016501 (2008).
8. M. Kurtz, J. Strunk, O. Hinrichsen, M. Muhler, K. Fink, B. Meyer, and Ch. Wöll, Angew. Chem. Int. Ed. 44, 2790-2794 (2005).
9. R. Kovacik, B. Meyer, and D. Marx, Angew. Chem. Int. Ed. 46, 4894-4897 (2007).
10. J. Kiss, A. Witt, B. Meyer, and D. Marx, J. Chem. Phys. 130, 184706 (2009).
11. B. Meyer and D. Marx, Phys. Rev. B 67, 035403 (2003).
12. F. Finocchi, A. Barbier, J. Jupille, and C. Noguera, Phys. Rev. Lett. 92, 136101 (2004).
13. M. W. Finnis, Phys. Status Solidi A 166, 397-416 (1998).
14. D. Wolf, Phys. Rev. Lett. 68, 3315-3318 (1992).
15. D. Cappus, C. Xu, D. Ehrlich, B. Dillmann, C. A. Ventrice, Jr., K. Al Shamery, H. Kuhlenbeck, and H.-J. Freund, Chem. Phys. 177, 533-546 (1993).
16. F. Rohr, K. Wirth, J. Libuda, D. Cappus, M. Bäumer, and H.-J. Freund, Surf. Sci. 315, L977- L982 (1994).
17. N. Kitakatsu, V. Maurice, C. Hinnen, and P. Marcus, Surf. Sci. 407, 36-58 (1998).
18. N. Kitakatsu, V. Maurice, and P. Marcus, Surf. Sci. 417, 215-230 (1998).
19. G. T. Tyuliev and K. L. Kostov, Phys. Rev. B 60, 2900-2907 (1999).
20. M. Lorenz and M. Schulz, Surf. Sci. 454-456, 234-239 (2000).
21. M. A. Langell and M. H. Nassir, J. Phys. Chem. 99, 4162-4169 (1995).
22. C. A. Ventrice, Jr., Th. Bertrams, H. Hannemann, A. Brodde, and H. Neddermeyer, Phys. Rev. B 49, 5773-5776 (1994).
23. A. Barbier and G. Renaud, Surf. Sci. 392, L15- L20 (1997).
24. A. Barbier, G. Renaud, and A. Stierle, Surf. Sci. 402-404, 757-760 (1998).
25. A. Barbier, G. Renaud, C. Mocuta, and A. Stierle, Surf. Sci. 433-435, 761-764 (1999).
26. A. Barbier, C. Mocuta, H. Kuhlenbeck, K. F. Peters, B. Richter, and G. Renaud, Phys. Rev. Lett. 84, 2897-2900 (2000).
27. A. Barbier, C. Mocuta, and G. Renaud, Phys. Rev. B 62, 16056-16062 (2000).
28. A. Barbier, A. Stierle, F. Finocchi, and J. Jupille, J. Phys.: Condens. Matter 20, 184014 (2008).
29. N. Erdman, O. Warschkow, D. E. Ellis, and L. D. Marks, Surf. Sci. 470, 1-14 (2000).
30. J. Ciston, A. Subramanian, D. M. Kienzle, and L. D. Marks, Surf. Sci. 604, 155-164 (2010).
31. J. Ciston, A. Subramanian, and L. D. Marks, Phys. Rev. B 79, 085421 (2009).
32. N. Floquet and L.-C. Dufour, Surf. Sci. 126, 543 (1983).
33. V. I. Anisimov, J. Zaanen, and O. K. Andersen, Phys. Rev. B 44, 943-954 (1991).
34. S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, and A. P. Sutton, Phys. Rev. B 57, 1505-1509 (1998).
35. M. Cococcioni and S. de Gironcoli, Phys. Rev. B 71, 035105 (2005).
36. O. Bengone, M. Alouani, J. Hugel, and P. Blöchl, Comput. Mater. Sci. 24, 192-198 (2002).
37. A. Wander, I. J. Bush, and N. M. Harrison, Phys. Rev. B 68, 233405 (2003).
38. W.-B. Zhang and B.-Y. Tang, J. Chem. Phys. 128, 124703 (2008).
39. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonon, A. Smogunov, P. Umari, and R. M. Wentzcovitch, J. Phys.: Condens. Matter 21, 395502 (2009).
40. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865-3868 (1996); Erratum: Phys. Rev. Lett. 78, 1396 (1997).
41. O. Bengone, M. Alouani, P. Blöchl, and J. Hugel, Phys. Rev. B 62, 16392-16401 (2000).
42. D. Vanderbilt, Phys. Rev. B 41, 7892-7895 (1990).
43. F. Fiévet, P. Germi, F. de Bergevin, and M. Figlarz, J. Appl. Cryst. 12, 387-394 (1979).
44. S. Hüfner, J. Osterwalder, T. Riesterer, and F. Hullinger, Solid State Commun. 52, 793-796 (1984).
45. G. Sawatzky and J. W. Allen, Phys. Rev. Lett. 53, 2339-2342 (1984).
46. J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke, Phys. Rev. Lett. 100, 136406 (2008).
47. E. Kaxiras, Y. Bar-Yam, J. D. Joannopoulos, and K. C. Pandey, Phys. Rev. B 35, 9625-9635 (1987).
48. G.-X. Qian, R. M. Martin, and D. J. Chadi, Phys. Rev. B 38, 7649-7663 (1988).
49. I. G. Batyrev, A. Alavi, and M. W. Finnis, Phys. Rev. B 62, 4698-4706 (2000).
50. B. Meyer, Phys. Rev. B 69, 045416 (2004).
51. D. R. Stull and H. Prophet, JANAF Thermochemical Tables, Natl. Bur. Stand. (U.S.), second edition (U.S. GPO, Washington DC, 1971).
52. NIST Standard Reference Database No. 69 in NIST Chemistry WebBook, edited by P. J. Linstrom and W. G. Mallard (National Institute of Standards and Technology, Gaithersburg, MD, 2001); see: .
53. P. M. Kowalski, B. Meyer, and D. Marx, Phys. Rev. B 79, 115410 (2009).
54. R. C. Weast (ed.), Handbook of Chemistry and Physics, sixty fifth edition (CRC Press, Boca Raton, 1984).
55. W. Meyer, D. Hock, K. Biedermann, M. Gubo, S. Müller, L. Hammer, and K. Heinz, Phys. Rev. Lett. 101, 016103 (2008).
56. C. Franchini, V. Bayer, R. Podloucky, G. Parteder, S. Surnev, and F. P. Netzer, Phys. Rev. B 73, 155402 (2006).
57. M. Valtiner, M. Todorova, G. Grundmeier, and J. Neugebauer, Phys. Rev. Lett. 103, 065502 (2009).
58. J. M. Tarascon, G. Vaughan, Y. Chabre, L. Seguin, M. Anne, P. Strobel, and G. Amatucci, J. Solid State Chem. 147, 410-420 (1999).
59. T. N. Ramesh, P. V. Kamath, and C. Shivakumara, Acta Crystallogr. B 62, 530-536 (2006).