An atomic perspective of a doped metal-oxide interface

Journal of Physical Chemistry B

Volumn 106, Issue 33, 2002, Pages 7995-8004

  Jarvis, E A A ^a   Carter, E A ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

IONIC RELAXATIONS;

ADHESION; CATALYSTS; CERAMIC MATERIALS; CHEMICAL BONDS; COATING TECHNIQUES; COATINGS; DOPING (ADDITIVES); INTERFACES (MATERIALS);

ALUMINA;

EID: 0037158980     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0257348     Document Type: Article

References (81)

1. Tully, J.C. Surf. Sci. 1994, 299-300, 667.
2. Tully, J.C. Annu. Rev. Phys. Chem. 2000, 51, 153.
3. Kindt, J.T.; Tully, J.C.; Head-Gordon, M.; Gomez, M.A. J. Chem. Phys. 1998, 109, 3629.
4. Kindt, J.T.; Tully, J.C. Surf. Sci. 2001, 477, 149.
5. Govind, N.; Wang, Y.A.; Da Silva, A.J.R.; Carter, E.A. Chem. Phys. Lett. 1998, 295, 129. Govind, N.; Wang, Y.A.; Carter, E.A. J. Chem. Phys. 1999, 110, 7677. Klüner, T.; Govind, N.; Wang, Y.A.; Carter, E.A. Phys. Rev. Lett. 2001, 86, 5954. Klüner, T.; Govind, N.; Wang, Y.A.; Carter, E.A. J. Chem. Phys. 2002, 116, 42.
6. Govind, N.; Wang, Y.A.; Da Silva, A.J.R.; Carter, E.A. Chem. Phys. Lett. 1998, 295, 129. Govind, N.; Wang, Y.A.; Carter, E.A. J. Chem. Phys. 1999, 110, 7677. Klüner, T.; Govind, N.; Wang, Y.A.; Carter, E.A. Phys. Rev. Lett. 2001, 86, 5954. Klüner, T.; Govind, N.; Wang, Y.A.; Carter, E.A. J. Chem. Phys. 2002, 116, 42.
7. Govind, N.; Wang, Y.A.; Da Silva, A.J.R.; Carter, E.A. Chem. Phys. Lett. 1998, 295, 129. Govind, N.; Wang, Y.A.; Carter, E.A. J. Chem. Phys. 1999, 110, 7677. Klüner, T.; Govind, N.; Wang, Y.A.; Carter, E.A. Phys. Rev. Lett. 2001, 86, 5954. Klüner, T.; Govind, N.; Wang, Y.A.; Carter, E.A. J. Chem. Phys. 2002, 116, 42.
8. Govind, N.; Wang, Y.A.; Da Silva, A.J.R.; Carter, E.A. Chem. Phys. Lett. 1998, 295, 129. Govind, N.; Wang, Y.A.; Carter, E.A. J. Chem. Phys. 1999, 110, 7677. Klüner, T.; Govind, N.; Wang, Y.A.; Carter, E.A. Phys. Rev. Lett. 2001, 86, 5954. Klüner, T.; Govind, N.; Wang, Y.A.; Carter, E.A. J. Chem. Phys. 2002, 116, 42.
9. Finnis, M.W. Acta Metall. Mater. 1992, 40, S25. Finnis, M.W. J. Phys.: Condens. Matter 1996, 8, 5811.
10. Finnis, M.W. Acta Metall. Mater. 1992, 40, S25. Finnis, M.W. J. Phys.: Condens. Matter 1996, 8, 5811.
11. Ernst, F. Mater. Sci. Eng. R 1995, 14, 97.
12. Christensen, A.; Jarvis, E.A.A.; Carter, E.A.; Atomic-Level Properties of Thermal Barrier Coatings: Characterization of Metal-Ceramic Interfaces, in Chemical Dynamics in Extreme Environments; Dressier, R.A., Ed.; Advanced Series in Physical Chemistry V. 11; World Scientific: Singapore, 2001; p 490.
13. Starrost, F.; Carter, E.A. Surf. Sci. 2002, 500, 323.
14. Broughton, J.Q.; Abraham, F.F.; Berstein, N.; Kaxiras, E. Phys. Rev. B 1999, 60, 2391.
15. Ortiz, M.; Cuitiño, A.M.; Knap, J.; Koslowski, M. MRS Bull. 2001, 26, 1.
16. Wang, Y.A.; Carter, E.A., in Theoretical Methods in Condensed Phase Chemistry; Schwartz, S.D., Ed.; Progress in Theoretical Chemistry and Physics series; Kluwer: Dordrecht, 2000; pp 117-184. Watson, S.C.; Carter, E.A. Comput. Phys. Commun. 2000, 128, 67.
17. Wang, Y.A.; Carter, E.A., in Theoretical Methods in Condensed Phase Chemistry; Schwartz, S.D., Ed.; Progress in Theoretical Chemistry and Physics series; Kluwer: Dordrecht, 2000; pp 117-184. Watson, S.C.; Carter, E.A. Comput. Phys. Commun. 2000, 128, 67.
18. Goedecker, S. Rev. Mod. Phys. 1999, 71, 1085.
19. Kohn, W. Phys. Rev. Lett. 1996, 69, 3547.
20. Ordejón, P. Comput. Maten Sci. 1998, 12, 157.
21. Possible exceptions for finite temperature calculations and novel methods such as Baer, R.; Head-Gordon, M. Phys. Rev. B 1998, 58, 15296.
22. Jarvis, E.A.A.; Carter, E.A. Comput. Sci. Eng. 2002, 4, 33.
23. Jarvis, E.A.A.; Carter, E.A., submitted to Phys. Rev. Lett.
24. Stoneham, A.M.; Tasker, P.W. J. Phys. C 1985, 18, L543. Stoneham, A.M.; Tasker, P.W. Philos. Mag. B 1987, 55, 237. Tasker, P.W.; Stoneham, A.M. J. Chim. Phys. 1987, 84, 149.
25. Stoneham, A.M.; Tasker, P.W. J. Phys. C 1985, 18, L543. Stoneham, A.M.; Tasker, P.W. Philos. Mag. B 1987, 55, 237. Tasker, P.W.; Stoneham, A.M. J. Chim. Phys. 1987, 84, 149.
26. Stoneham, A.M.; Tasker, P.W. J. Phys. C 1985, 18, L543. Stoneham, A.M.; Tasker, P.W. Philos. Mag. B 1987, 55, 237. Tasker, P.W.; Stoneham, A.M. J. Chim. Phys. 1987, 84, 149.
27. Finnis, M.W. Acta Metall. Mater. 1992, 40, S25.
28. Didier, F.; Jupille, J. Surf. Sci. 1994, 314, 378.
29. Jarvis, E.A.A.; Christensen, A.; Carter, E.A. Surf. Sci 2001, 487, 55 (and references therein).
30. Yanhui, W.; Diyong, W. Int. J. Hydrogen Energy 2001, 26, 795.
31. Zhang, Y.; Chu, W.; Cao, W.; Luo, C.; et al. Plasma Chem. Plasma Process. 2000, 20, 137.
32. Choy, K.-L.; She, H.-K. Mater. Sci. Eng. A 2000, A281, 253.
33. Mo, Y.H.; Kibria, A.K.M.E.; Nahm, I. Synth. Met. 2001, 122, 443.
34. Whittle D.P.; Stringer, J. Philos, Trans. R. Soc. London A 1980, 295, 309.
35. Gaudette, F.G.; Suresh, S.; Evans, A.G. Metal. Mater. Trans. A 2000, 31A, 1977.
36. Shendye, S.B.; Downham, D.A. Oxid. Met. 1995, 43, 435.
37. Pint, B.A. Oxid. Met. 1996, 45, 1.
38. Goward, G.W. Surf. Coat. Technol. 1998, 108-9, 73.
39. Pint, B.A.; Wright, I.G.; Lee, W.Y.; Zhang, Y.; Prüssner, K.; Alexander, K.B. Mater. Sci. Eng. 1998, A245, 201.
40. Haynes, J.A.; Ferber, M.K.; Porter, W.D.; Rigney, E.D. Oxid. Met. 1999, 52, 31.
41. Pérez, P.; González-Carrasco, J.L.; Adeva, P. Oxid. Met. 1997, 48, 143.
42. Hohenberg, P.; Kohn, W. Phys. Rev. B 1964, 136, 864. Kohn, W.; Sham, L. J. Phys. Rev. A 1965, 140, 1133.
43. Hohenberg, P.; Kohn, W. Phys. Rev. B 1964, 136, 864. Kohn, W.; Sham, L. J. Phys. Rev. A 1965, 140, 1133.
44. Kresse, G.; Hafner, J. Phys. Rev. B 1993, 47, 558. Kresse, G.; Hafner, J. Phys. Rev. B 1994, 49, 14251. Kresse, G.; Furthmuller, J. Comput. Mater. Sci. 1996, 6, 15.
45. Kresse, G.; Hafner, J. Phys. Rev. B 1993, 47, 558. Kresse, G.; Hafner, J. Phys. Rev. B 1994, 49, 14251. Kresse, G.; Furthmuller, J. Comput. Mater. Sci. 1996, 6, 15.
46. Kresse, G.; Hafner, J. Phys. Rev. B 1993, 47, 558. Kresse, G.; Hafner, J. Phys. Rev. B 1994, 49, 14251. Kresse, G.; Furthmuller, J. Comput. Mater. Sci. 1996, 6, 15.
47. Vanderbilt, D. Phys. Rev. B 1990, 41, 7892. Kresse, G.; Hafner, J. J. Phys.: Condens. Matter 1994, 6, 8245.
48. Vanderbilt, D. Phys. Rev. B 1990, 41, 7892. Kresse, G.; Hafner, J. J. Phys.: Condens. Matter 1994, 6, 8245.
49. Perdew, J.P. Phys. Rep. B 1986, 33, 8822; Perdew, J.P. Phys. Rev. B 1986, 34, 7406(E). Perdew, J.P. Electronic Structure of Solids; Ziesche, P., Eschrig H., Eds.; Akademie Verlag: Berlin, 1991; p 11.
50. Perdew, J.P. Phys. Rep. B 1986, 33, 8822; Perdew, J.P. Phys. Rev. B 1986, 34, 7406(E). Perdew, J.P. Electronic Structure of Solids; Ziesche, P., Eschrig H., Eds.; Akademie Verlag: Berlin, 1991; p 11.
51. Perdew, J.P. Phys. Rep. B 1986, 33, 8822; Perdew, J.P. Phys. Rev. B 1986, 34, 7406(E). Perdew, J.P. Electronic Structure of Solids; Ziesche, P., Eschrig H., Eds.; Akademie Verlag: Berlin, 1991; p 11.
52. Rappe, A.M.; Rabe, K.M.; Kaxiras, E.; Joannopoulos, J.D. Phys. Rep. B 1990, 41, 1227.
53. Kleinman, L.; Bylander, D.M. Phys. Rev. Lett. 1982, 48, 1425.
54. Perdew, J.P.; Zunger, A. Phys. Rev. B 1981, 23, 5048.
55. Guénard, P.; Renaud, G.; Barbier, A.; Gautier-Soyer, M. Surf. Rev. Lett. 1997, 5, 321.
56. Ahn, J.; Rabalais, J.W. Surf. Sci. 1997, 388, 121.
57. Suzuki, T.; Hishita, S.; Oyoshi, K.; Souda, R. Surf. Sci. 1999, 437, 289.
58. Guo, J.; Ellis, D.E.; Lam, D.J. Phys. Rev. B 1992, 45, 13647.
59. Nosè, S. J. Chem. Phys. 1984, 81, 511. Nosè, S. Prog. Theor. Phys. Suppl. 1991, 103, 1.
60. Nosè, S. J. Chem. Phys. 1984, 81, 511. Nosè, S. Prog. Theor. Phys. Suppl. 1991, 103, 1.
61. Becker, C.; et al. J. Vac. Sci. Technol. A 1998, 16, 1000.
62. Rosenhahn, A.; Schneider, J.; Becker, C.; Wandelt, K. AppI. Surf. Sci. 1999, 142, 169.
63. Jennison J.R.; Bogicevic, A. Surf. Sci. 2000, 464, 108.
64. Magtoto, N.P.; et al. Surf. Sci. 2001, 472, L157.
65. Haynes, J.A.; Rigney, E.D.; Ferber M.K.; Porter, W.D. Surf. Coat. Technol. 1996, 86-87, 102.
66. Blöchl, P.E.; Jepsen, O.; Andersen, O.K. Phys. Rev. B 1994, 49, 16223.
67. Methfessel, M.; Paxton, A.T. Phys. Rev. B 1989, 40, 3616.
68. Lewis, J.; Schwarzenbach, D.; Flack, H.D. Acta Crysrallogr. 1982, A38, 733.
69. Xu, Y.-N.; Ching, W.Y. Phys. Rev. B 1991, 43, 4461.
70. Pacchioni, G.; Sousa, C.; Illas, F.; Parmigiani, F.; Bagus, P.S. Phys. Rev. B 1993, 48, 11573.
71. Ching W.Y.; Xu, Y.-N. J. Am. Ceram. Soc. 1994, 77, 404.
72. Profeta, G.; Continenza, A.; Freeman, A. J. Phys. Rev. B 2001, 64, 045303.
73. Becke, A.D.; Edgecombe, K.E. J. Chem. Phys. 1990, 92, 5397.
74. Xu, Y.-N.; Gu, Z.-Q.; Chang, W.Y. Phys. Rev. B 1997, 56, 14993.
75. Kohn, W. Phys. Rev. 1959, 115, 809.
76. Ismail-Beigi, S.; Arias, T.A. Phys. Rev. Lett. 1999, 82, 2127.
77. Jarvis, E.A.A.; Hayes, R.L.; Carter, E.A. ChemPhysChem 2001, 2, 55.
78. Bogicevic A.; Jennison, D.R. Phys. Rev. Lett. 1999, 82, 4050.
79. Verdozzi, C.; Jennison, D.R.; Schultz, P.A.; Sears, M.P. Phys. Rev. Lett. 1999, 82, 799.
80. Łodziana, Z.; Nørskov, J.K. J. Chem. Phys. 2001, 115, 11261.
81. Schweinfest, R.; Kostlmeier, S.; Ernst, F.; Elsasser, C.; Finnis, M.W. Philos. Mag. A 2001, 81, 927.