Interaction between oxygen vacancies on mgo(100)

Physical Review B - Condensed Matter and Materials Physics

Volumn 59, Issue 7, 1999, Pages 5178-5188

  Finocchi, Fabio ^a   Goniakowski, Jacek ^b   Noguera, Claudine ^a  

^a UNIVERSITÉ PARIS SUD   (France)

^b CAMPUS DE LUMINY   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001433153     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.59.5178     Document Type: Article

References (60)

1. See, e.g., Non-Stoichiometric Compounds: Surfaces, Grain Boundaries and Structural Defects, Vol. 276 of NATO Advanced Study Institute Series C: Mathematical and Physical Sciences, edited by J. Nowotny and W. Weppner (Kluwer, Dordrecht, 1989).
2. V. E. Henrich and P. A. Cox, The Surface Science of Metal Oxides (Cambridge University Press, Cambridge, 1994).
3. C. Noguera, Physics and Chemistry at Oxide Surfaces (Cambridge University Press, Cambridge, 1996).
4. R. Tetot and G. Boureau, Phys. Rev. B 40, 2311 (1989).
5. K. C. To, A. M. Stoneham, and B. Henderson, Phys. Rev. 186, 1237 (1969).
6. B. Henderson and D. H. Bowen, J. Phys. C 4, 1487 (1971).
7. M. C. Wu, C. M. Truong, and D. W. Goodman, Phys. Rev. B 46, 12 688 (1992).
8. H. Terauchi and J. B. Cohen, Acta Crystallogr., Sect. A: Cryst. Phys., Diffr., Theor. Gen. Crystallogr. 34, 556 (1978).
9. S. Bartkowski, M. Neumann, E. Z. Kurmaev, V. V. Fedorenko, S. N. Shamin, V. M. Cherkashenko, S. N. Nemnonov, A. Winiarski and D. C. Rubie, Phys. Rev. B 56, 10 656 (1997).
10. A. Gibson, R. Haydock, and J. P. LaFemina, Phys. Rev. B 50, 2582 (1994).
11. Z. R. Dai, Z. L. Wang, and W. X. Liu, Philos. Mag. A 73, 1685 (1996).
12. G. A. Ol’khovic, I. I. Naumov, and O. I. Velikokhatnyi, J. Phys.: Condens. Matter 7, 1273 (1995).
13. G. Pacchioni, A. M. Ferrari, and G. Ierano, Faraday Discuss. 106, 155 (1997).
14. L. N. Kantorovich, J. M. Holender, and M. J. Gillan, Surf. Sci. 343, 221 (1995).
15. I. Manassidis, J. Goniakowski, L. N. Kantorovich, and M. J. Gillan, Surf. Sci. 339, 258 (1995).
16. C. Noguera, A. Pojani, F. Finocchi and J. Goniakowski, in Chemisorption and Reactivity on Supported Clusters and Thin Films, Vol. 331 of NATO Advanced Study Institute, Series E: Applied Sciences, edited by R. M. Lambert and G. Pacchioni (Kluwer, Dordrecht, 1997), p. 455.
17. E. Castanier and C. Noguera, Surf. Sci. 364, 17 (1996).
18. P. Zschack, J. B. Cohen, and Y. W. Chung, Surf. Sci. 262, 395 (1992).
19. P. J. Hardman, N. S. Prakash, C. A. Muryn, G. N. Raikar, A. G. Thomas, A. F. Prime, G. Thornton, and R. J. Blake, Phys. Rev. B 47, 16 056 (1993).
20. P. W. Murray, F. M. Leibsle, C. A. Muryn, H. J. Fischer, C. F. J. Flipse, and G. Thornton, Surf. Sci. 321, 217 (1994).
21. P. W. Murray, F. M. Leibsle, C. A. Muryn, H. J. Fisher, C. F. J. Flipse, and G. Thornton, Phys. Rev. Lett. 72, 689 (1994).
22. M. Sander and T. Engel, Surf. Sci. Lett. 302, L263 (1994).
23. H. Onishi and Y. Iwasawa, Surf. Sci. Lett. 313, L783 (1994).
24. D. F. Cox, T. B. Fryberger, and S. Semancik, Surf. Sci. 224, 121 (1989).
25. T. Matsumoto, H. Tanaka, T. Kawai, and S. Kawai, Surf. Sci. Lett. 278, L153 (1992).
26. Y. Liang and D. A. Bonnell, Surf. Sci. Lett. 285, L510 (1993).
27. H. Tanaka, T. Matsumoto, T. Kawai, and S. Kawai, Surf. Sci. 318, 29 (1994).
28. C. C. Chang, J. Appl. Phys. 19, 5570 (1968).
29. T. M. French and G. A. Somorjai, J. Phys. Chem. 74, 2489 (1970).
30. S. Baik, D. E. Fowler, J. M. Blakely, and R. Raj, J. Am. Ceram. Soc. 68, 281 (1985).
31. M. Gautier, J. P. Duraud, L. Pham Van, and M. J. Guittet, Surf. Sci. 250, 71 (1991).
32. M. Gautier, G. Renaud, L. Pham Van, B. Villette, M. Pollak, N. Thromat, F. Jollet, and J. P. Duraud, J. Am. Ceram. Soc. 77, 323 (1994).
33. G. Renaud, B. Villette, I. Vilfan, and A. Bourret, Phys. Rev. Lett. 73, 1825 (1994).
34. J. W. He and P. J. Moller, Chem. Phys. Lett. 129, 13 (1986).
35. E. Castanier and C. Noguera, Surf. Sci. 364, 1 (1996).
36. A. M. Ferrari and G. Pacchioni, J. Phys. Chem. 99, 17 010 (1995).
37. E. Scorza, U. Birkenheuer, and C. Pisani, J. Phys. Chem. 107, 9645 (1997).
38. A. Gibson, R. Haydock, and J. P. LaFemina, Appl. Surf. Sci. 72, 285 (1993).
39. L. Kleinman and D. M. Bylander, Phys. Rev. Lett. 48, 1425 (1982).
40. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
41. F. Finocchi and C. Noguera, Phys. Rev. B 53, 4989 (1996).
42. S. L. Cunningham, Phys. Rev. B 10, 4988 (1974).
43. D. J. Chadi and M. L. Cohen, Phys. Rev. B 8, 5747 (1973).
44. M. Methfessel, Phys. Rev. B 38, 1537 (1988);
45. Phys. Rev. BM. Methfessel, C. O. Rodriguez, and O. K. Andersen, 40, 2009 (1989);
46. Phys. Rev. Bdetails of the calculation for the perfect MgO(100) surface are given in J. Goniakowski, 57, 1935 (1998).
47. O. Robach, G. Renaud, and A. Barbier, Surf. Sci. 401, 227 (1998).
48. D. Ferry, J. Suzanne, V. Panella, A. Barbieri, M. A. Van Hove, and J. P. Bibérian, J. Vac. Sci. Technol. (to be published).
49. The convergence tests were performed on the (Formula presented) configuration, characterized by the largest dispersion of the vacancy band and no overlap with the conduction band, which thus should suffer from the largest errors. For this configuration, the formation energy (no atomic relaxation) amounts to 10.42 eV when sampling the Brillouin zone corresponding to the (Formula presented) with the (Formula presented) point, and to 10.25, 10.28, and 10.29 eV for the (Formula presented) surface unit cell by using one, three, and ten special k points in the irreducible part of the BZ, respectively. We thus take 0.1 eV as an estimation of the BZ sampling-induced error of the calculated formation/interaction energies, and in the following we will give the calculated vacancy formation/interaction energetics with only one-digit precision.
50. V. Kempter (private communication).
51. In this calculation, the gap width is equal to 5.5 eV, an underestimated value due to the use of DFT.
52. R. W. Godby, M. Schlüter, and L. J. Sham, Phys. Rev. B 37, 10 159 (1988).
53. F. Didier and J. Jupille, Surf. Sci. 307-309, 587 (1994).
54. M. L. Burke and D. W. Goodman, Surf. Sci. 311, 17 (1994).
55. Y. Oishi, K. Ando, H. Kurokawa, and Y. Hiro, J. Am. Ceram. Soc. 66, C60 (1983).
56. W. Komatsu and Y. Ikuma, in Proceedings of the 10th International Symposium on the Reactivity of Solids, edited by P. Barret (Pergamon, Oxford, 1984).
57. E. A. Kotomin, M. M. Kuklja, R. I. Eglitis, and A. I. Popov, Mater. Sci. Eng. B 37, 212 (1996).
58. A. D. Becke, Phys. Rev. A 38, 3098 (1988);
59. J. P. Perdew, Phys. Rev. B 33, 8822 (1986).
60. As shown recently [M. Fuchs, et al., Phys. Rev. B 57, 2134 (1998)], a definite conclusion on this point requires to treating not only valence electrons but also core electrons in the GGA approximation. However, in this system, the core polarization should be very weak.