The (100), (110), and (111) Cu surfaces revisited by the semiempirical LCAO method

International Journal of Quantum Chemistry

Volumn 99, Issue 5 SPEC. ISS., 2004, Pages 713-723

  Cortona, Pietro ^a   Sapet, Christophe ^a  

^a ECOLE CENTRALE PARIS   (France)

Author keywords

Clean surfaces; Copper; Electronic structure calculations; Low Miller indices surfaces; Semiempirical methods

Indexed keywords

ABSORPTION; APPROXIMATION THEORY; ELECTRONIC STRUCTURE; FUNCTIONS; INTEGRAL EQUATIONS; PARAMETER ESTIMATION; PHOTOEMISSION; PROBABILITY DENSITY FUNCTION;

CLEAN SURFACES; ELECTRONIC STRUCTURE CALCULATIONS; LOW MILLER INDICES SURFACES; SEMIEMPIRICAL METHODS;

COPPER;

EID: 4544272665     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.20050     Document Type: Conference Paper

References (36)

1. Gay, J. G.; Smith, J. R.; Arlinghaus, F. J. Phys Rev Lett 1977, 38, 561; 1979, 42, 332.
2. Gay, J. G.; Smith, J. R.; Arlinghaus, F. J. Phys Rev Lett 1977, 38, 561; 1979, 42, 332.
3. Smith, J. R.; Gay, J. G.; Arlinghaus, F. J. Phys Rev B 1980, 21, 2201.
4. Euceda, A.; Bylander, D. M.; Kleinman, L.; Mednick, K. Phys Rev B 1983, 27, 659.
5. Euceda, A.; Bylander, D. M.; Kleinman, L. Phys Rev B 1983, 28, 528.
6. Redinger, J.; Weinberger, P.; Erschbaumer, H.; Podloucky, R.; Fu, C. L.; Freeman, A. J. Phys Rev B 1991, 44, 8288.
7. Bross, H.; Kauzmann, M. Phys Rev B 1995, 51, 17135.
8. Sham, L. J.; Kohn, W. Phys Rev 1966, 145, 561.
9. Williams, A. R.; von Barth, U. In Lundqvist, S.; March, N. H., Eds. Theory of the Inhomogeneous Electron Gas; Plenum: New York, 1983.
10. Slater, J. C.; Koster, G. F. Phys Rev 1954, 94, 1498.
11. Sohn, K. S.; Dempsey, D. G.; Kleinman, L.; Caruthers, E. Phys Rev B 1976, 13, 1515; 1976, 14, 3193; 1976, 14, 3185.
12. Sohn, K. S.; Dempsey, D. G.; Kleinman, L.; Caruthers, E. Phys Rev B 1976, 13, 1515; 1976, 14, 3193; 1976, 14, 3185.
13. Sohn, K. S.; Dempsey, D. G.; Kleinman, L.; Caruthers, E. Phys Rev B 1976, 13, 1515; 1976, 14, 3193; 1976, 14, 3185.
14. Tjeng, L. H.; Meinders, M. B. J.; Sawatzky, G. A. Surf Sci 1990, 233, 163.
15. Ozawa, R.; Yamane, A.; Morikawa, K.; Ohwada, M.; Suzuki, K.; Fukutani, H. Surf Sci 1996, 346, 237.
16. Lehmann, G.; Taut, M. Phys Stat Sol B 1972, 54, 469.
17. Courths, R.; Hüfner, S. Phys Rep 1984, 112, 53.
18. Jacob, W.; Dose, V.; Kolac, U.; Fauster, T.; Goldmann, A. Z Phys B: Condens Matter 1986, 63, 459.
19. Burdick, G. A. Phys Rev 1963, 129, 138.
20. Dose, V.; Kolac, U.; Borstel, G.; Thörner, G. Phys Rev B 1984, 29, 7030.
21. Hulbert, S. L.; Johnson, P. D.; Weinert, M.; Garrett, R. F. Phys Rev B 1986, 33, 760.
22. Bartynski, R. A.; Gustafsson, T. Phys Rev B 1986, 33, 6588.
23. Reihl, B.; Frank, K. H. Phys Rev B 1985, 31, 8282.
24. Bartynski, R. A.; Gustafsson, T.; Soven, P. Phys Rev B 1985, 31, 4745.
25. Heimann, P.; Hermanson, J.; Miosga, H.; Neddermeyer, H. Phys Rev Lett 1979, 42, 1782.
26. Kevan, S. D.; Shirley, D. A. Phys Rev B 1980, 22, 542.
27. Kevan, S. D. Phys Rev B 1983, 28, 2268.
28. Kevan, S. D.; Stoffel, N. G.; Smith, N. V. Phys Rev B 1985, 31, 3348.
29. Wu, S. C.; Lok, C. K. C.; Sokolov, J.; Quinn, J.; Li, Y. S.; Tian, D.; Jona, F. Phys Rev B 1989, 39, 13218.
30. Kevan, S. D. Phys Rev B 1983, 28, 4822.
31. Cord, B.; Courths, R.; Wern, H. Phys Rev B 1985, 31, 1164.
32. Kevan, S. D. Phys Rev Lett 1983, 50, 526.
33. Hulbert, S. L.; Johnson, P. D.; Stoffel, N. G.; Royer, W. A.; Smith, N. V. Phys Rev B 1985, 31, 6815.
34. Heimann, P.; Hermanson, J.; Miosga, H.; Neddermeyer, H. Phys Rev B 1979, 20, 3059.
35. A full discussion of the various fits that we have performed can be found in: Sapet, C. Modélisation par la méthode LCAO empirique de la structure électronique: les surfaces propres ou oxydées du Cuivre. PhD thesis, Ecole Centrale Paris, 2003.
36. Woodruff, D. P.; Hulbert, S. L.; Johnson, P. D.; Smith, N. V. Phys Rev B 1985, 31, 4046.