Converged properties of clean metal surfaces by all-electron first-principles calculations

Surface Science

Volumn 600, Issue 3, 2006, Pages 703-715

  Da Silva, Juarez L F ^a,c   Stampfl, Catherine ^a,b   Scheffler, Matthias ^a  

^a FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

^b UNIVERSITY OF SYDNEY   (Australia)

^c HUMBOLDT UNIVERSITY   (Germany)

Author keywords

Aluminum; Copper; Density functional theory calculations; Low index single crystal surfaces; Palladium; Platinum; Surface energy; Surface relaxation; Work function

Indexed keywords

ALUMINUM; COPPER; ELECTRONS; INTERFACIAL ENERGY; PALLADIUM; PLATINUM; PROBABILITY DENSITY FUNCTION;

LOW INDEX SINGLE CRYSTAL SURFACES; SURFACE RELAXATION; WORK FUNCTIONS;

METALS;

EID: 31644435199     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2005.12.008     Document Type: Article

References (77)

1. M.-C. Desjonquères, and D. Spanjaard Concepts in Surface Science 1995 Springer
2. M. Scheffler, and C. Stampfl Theory of adsorption on metal substrates Electronic Structure K. Horn M. Scheffler Handbook of Surface Science vol. 2 1999 Elsevier Amsterdam 286
3. W.R. Tyson, and W.A. Miller Surf. Sci. 62 1977 267
4. F.R. De Boer, R. Boom, W.C.M. Mattens, A.R. Miedema, and A.K. Niessen Cohesion in Metals 1988 North-Holland Amsterdam
5. H.P. Bonzel Phys. Rep. 385 2003 1
6. O. Pierre-Louis, and J.-J. Métois Phys. Rev. Lett. 93 2004 165901
7. M. Methfessel, D. Hennig, and M. Scheffler Phys. Rev. B 46 1992 4816
8. M. Methfessel, D. Hennig, and M. Scheffler Appl. Phys. A 55 1992 442
9. H.L. Skriver, and N.M. Rosengaard Phys. Rev. B 46 1992 7157
10. L. Vitos, A.V. Ruban, H.L. Skriver, and J. Kollár Surf. Sci. 411 1998 186
11. D.K. Yu, and M. Scheffler Phys. Rev. B 70 2004 155417
12. J.L.F. Da Silva Phys. Rev. B 71 2005 195416
13. J.C. Boettger Phys. Rev. B 49 1994 16798
14. J.C. Boettger, J.R. Smith, U. Bierkenheuer, N. Rösch, S.B. Trickey, J.R. Sabin, and S.P. Apell J. Phys. Condens. Matter 10 1998 893 and references therein
15. V. Fiorentini, and M. Methfessel J. Phys. Condens. Matter 8 1996 6525
16. J.L.F. Da Silva, The nature and behavior of rare-gas atoms on metal surfaces, Ph.D. Thesis, Technical University Berlin, Berlin, Germany, 2002. Available from: or .
17. J.L.F. Da Silva, C. Stampfl, and M. Scheffler Phys. Rev. Lett. 90 2003 66104
18. J.L.F. Da Silva, C. Stampfl, and M. Scheffler Phys. Rev. B 72 2005 075424
19. J. Hölzl, F.K. Schulte, and H. Wagner Work function of metals Solid Surface Physics Springer Tracts Modern Physics vol. 85 1979 Springer Berlin, Heidelberg
20. P. Zeppenfeld, in: Physics of Covered Solid Surfaces, Landolt-Börnstein, New Series, Group III, vol. 42: Numerical Data and Functional Relationships in Science and Technology, Subvol. A: Adsorbed Layers on Surfaces, Springer-Verlag, Berlin, 2001, p. 67.
21. H.D. Shih, F. Jona, D.W. Jepsen, and P.M. Marcus J. Phys. C 9 1976 1405
22. D.L. Adams, H.B. Nielsen, and M.A. Van Hove Phys. Rev. B 20 1979 4789
23. F. Jona, D. Sondericker, and P.M. Marcus J. Phys. C 13 1980 L155
24. S.P. Tear, K. Röll, and M. Prutton J. Phys. C: Solid State Phys. 14 1981 3297
25. H.B. Nielsen, and D.L. Adams J. Phys. C 15 1982 615
26. S.Å. Lindgren, L. Walldén, J. Rundgren, and P. Westrin Phys. Rev. B 29 1984 576
27. H. Ohtani, M.A. Van Hove, and G.A. Somarjai Surf. Sci. 187 1987 372
28. F. Jona, and P.M. Marcus J.J. Van der Veen M.A. Van Hove The Structure of Surfaces II Springer Series in Surface Sciences vol. 11 1988 Springer-Verlag Berlin 90
29. J.R. Noonan, and H.L. Davis J. Vac. Sci. Technol. A 8 1990 2671
30. P.T. Sprunger, K. Pohl, H.L. Davis, and E.W. Plummer Surf. Sci. 297 1993 L48
31. M.E. Grillo, C. Stampfl, and W. Berndt Surf. Sci. 317 1994 84
32. C. Stampfl, M. Scheffler, H. Over, J. Burchhardt, M. Nielsen, D.L. Adams, and W. Moritz Phys. Rev. B 49 1994 4959
33. G. Teeter, and J.L. Erskine Phys. Rev. B 61 2000 13929
34. Ismail, Ph. Hofmann, A.P. Baddorf, and E.W. Plummer Phys. Rev. B 66 2002 245414
35. P.J. Feibelman, and D.R. Hamann Surf. Sci. 234 1990 377
36. Th. Rodach, K.-P. Bohnen, and K.M. Ho Surf. Sci. 286 1993 66
37. H.M. Polatoglou, M. Methfessel, and M. Scheffler Phys. Rev. B 48 1993 1877
38. A.F. Wright, P.J. Feibelman, and S.R. Atlas Surf. Sci. 302 1994 215
39. W. Dong, G. Kresse, J. Fruthmüller, and J. Hafner Phys. Rev. B 54 1996 2157
40. P.J. Feibelman Phys. Rev. B 53 1996 13740
41. P.J. Feibelman Surf. Sci. 360 1996 297
42. J.-H. Cho, and K. Terakura Phys. Rev. B 56 1997 9282
43. H.W.L. Alvez, J.L.A. Alves, J.L.F. Da Silva, J.R. Leite, and R.A. Nogueira Mater. Sci. Eng. B Solid 59 1999 258
44. A. Kokalj, and M. Causà J. Phys. Condens. Matter 11 1999 7463
45. P. Staikov, and T. Rahman Phys. Rev. B 60 1999 15613
46. E. Wachowicz, and A. Kiejana Surf. Sci. 116 2000 17
47. A. Kiejana, and B.J. Lundqvist Phys. Rev. B 63 2001 85405
48. S. Moré, A.P. Seitsonen, W. Berndt, and A.M. Bradshaw Phys. Rev. B 63 2001 75406
49. J.C. Zheng, H.Q. Wang, A.T.S. Wee, and H.A. Huan Surf. Rev. Lett. 8 2001 541
50. M. Todorova, K. Reuter, and M. Scheffler J. Phys. Chem. B 108 2004 14477
51. S. Baud, C. Ramseyer, G. Bihlmayer, S. Blügel, C. Barreteau, M.C. Desjonquéres, D. Spanjaard, and N. Bernstein Phys. Rev. B 70 2004 235423
52. J.L.F. Da Silva, K. Schroeder, and S. Blügel Phys. Rev. B 69 2004 245411
53. J.L.F. Da Silva, K. Schroeder, and S. Blügel Phys. Rev. B 70 2004 245432
54. J.L.F. Da Silva, K. Schroeder, and S. Blügel Phys. Rev. B 72 2005 033405
55. P. Hohenberg, and W. Kohn Phys. Rev. 136 1964 B864
56. W. Kohn, and L.J. Sham Phys. Rev. 140 1965 A1133
57. J.P. Perdew, and Y. Wang Phys. Rev. B 45 1992 13244
58. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, and C. Flolhais Phys. Rev. B 46 1992 6671
59. J.P. Perdew, S. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
60. D.J. Singh Plane Waves, Pseudopotentials and LAPW Method 1994 Kluwer Academic Publishers Boston, Dordrecht, London
61. P. Blaha, K. Schwarz, J. Luitz, WIEN97, A full-potential linearized augmented plane wave package for calculating crystal properties, Karlheinz Schwarz, Techn. Univ. Wien, Vienna, 1999. ISBN 3-9501031-0-4, Updated version of P. Blaha, K. Schwarz, P. Sorantin, and S.B. Trickey Comput. Phys. Commun. 59 1990 399
62. M. Petersen, F. Wagner, L. Hufnagel, M. Scheffler, P. Blaha, and K. Schwarz Comput. Phys. Commun. 126 2000 294
63. R. Dohmen, J. Pichlmeier, M. Petersen, F. Wagner, and M. Scheffler Comput. Sci. Eng. 3 2001 18
64. B. Kohler, S. Wilke, M. Scheffler, R. Kouba, and C. Ambrosch-Draxl Comput. Phys. Commun. 94 1996 31
65. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 13 1976 5188
66. F. Wagner, Th. Laloyaux, and M. Scheffler Phys. Rev. B 57 1998 2102
67. M.G. Gillan J. Phys. Condens. Matter 1 1989 689
68. 0′ are the volume, volume at zero pressure, bulk modulus calculated at zero pressure, and derivative of the bulk modulus with respect pressure calculated at zero pressure, respectively. Hence, using the Murnaghan's equation, we can obtain the bulk modulus as a function of the pressure [ B (p ) = B 0 + B 0 ′ p ] and the bulk modulus as a function of the volume B (V ) = V d 2 E tot (V ) d V 2 = B 0 V 0 V B 0 ′.
69. C. Kittel Introduction to Solid State Physics seventh ed. 1996 John Wiley & Sons, Inc.
70. M. Fuchs, M. Bockstedte, E. Pehlke, and M. Scheffler Phys. Rev. B 57 1998 2134
71. M. Fuchs, L.L.F. Da Silva, C. Stampfl, J. Neugbauer, and M. Scheffler Phys. Rev. B 65 2002 245212
72. A. Khein, D.J. Singh, and C.J. Umrigar Phys. Rev. B 51 1995 4105
73. P.H.T. Philipsen, and E.J. Baerends Phys. Rev. B 54 1996 5326
74. G.N. Derry, and Z. Ji-Zhong Phys. Rev. 39 1989 1940
75. R. Gomer Acc. Chem. Res. 29 1996 284
76. T. Fauster, and W. Steinman P. Halevi Electromagnetic Waves: Recent developments in Research 1995 Elsevier Amsterdam
77. P.E. Blöchl, O. Jepsen, and O.K. Andersen Phys. Rev. B 49 1994 16223