Density functional analysis of key energetics in metal homoepitaxy: Quantum size effects in periodic slab calculations

Physical Review B - Condensed Matter and Materials Physics

Volumn 81, Issue 3, 2010, Pages

  Liu, Da Jiang ^a  

^a IOWA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77954831229     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.81.035415     Document Type: Article

References (64)

1. P. Ruggerone, C. Ratsch, and M. Scheffler, in The Chemical Physics of Solid Surfaces, Growth and Properties of Ultrathin Epitaxial Layers Vol. 8, edited by, D. A. King, and, D. P. Woodruff, (Elsevier, Amesterdam, 1997), p. 490.
2. MRS Bulletin, Density Functional Theory in Materials Research Vol. 31, edited by, C. Wolverton,,, J. Hafner,, and, G. Ceder, (Materials Research Society, Pittsburg, 2006).
3. T. Michely and J. Krug, Islands, Mounds, and Atoms (Springer, Berlin, 2004).
4. J. W. Evans, P. A. Thiel, and M. C. Bartelt, Surf. Sci. Rep. 61, 1 (2006). 10.1016/j.surfrep.2005.08.004
5. M. C. Bartelt, L. S. Perkins, and J. W. Evans, Surf. Sci. Lett. 344, L1193 (1995). 10.1016/0039-6028(95)00930-2
6. C. Busse, W. Langenkamp, C. Polop, A. Petersen, H. Hansen, U. Linke, P. J. Feibelman, and T. Michely, Surf. Sci. Lett. 539, L560 (2003). 10.1016/S0039-6028(03)00814-8
7. P. A. Thiel and J. W. Evans, J. Phys. Chem. B 108, 14428 (2004). 10.1021/jp049884p
8. M. Li, P.-W. Chung, E. Cox, C. J. Jenks, P. A. Thiel, and J. W. Evans, Phys. Rev. B 77, 033402 (2008). 10.1103/PhysRevB.77.033402
9. J. Tersoff, A. W. Denier van der Gon, and R. M. Tromp, Phys. Rev. Lett. 72, 266 (1994). 10.1103/PhysRevLett.72.266
10. J. Rottler and P. Maass, Phys. Rev. Lett. 83, 3490 (1999). 10.1103/PhysRevLett.83.3490
11. J. Krug, P. Politi, and T. Michely, Phys. Rev. B 61, 14037 (2000). 10.1103/PhysRevB.61.14037
12. K. Morgenstern, Phys. Status Solidi B 242, 773 (2005). 10.1002/pssb.200440002
13. P. A. Thiel, M. Shen, D.-J. Liu, and J. W. Evans, J. Phys. Chem. C 113, 5047 (2009). 10.1021/jp8063849
14. G. Neuhold and K. Horn, Phys. Rev. Lett. 78, 1327 (1997). 10.1103/PhysRevLett.78.1327
15. B. D. Yu and M. Scheffler, Phys. Rev. B 55, 13916 (1997). 10.1103/PhysRevB.55.13916
16. C. Ratsch, A. P. Seitsonen, and M. Scheffler, Phys. Rev. B 55, 6750 (1997). 10.1103/PhysRevB.55.6750
17. G. Boisvert and L. J. Lewis, Phys. Rev. B 56, 7643 (1997). 10.1103/PhysRevB.56.7643
18. C. Klünker, J. B. Hannon, M. Giesen, H. Ibach, G. Boisvert, and L. J. Lewis, Phys. Rev. B 58, R7556 (1998). 10.1103/PhysRevB.58.R7556
19. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993). 10.1103/PhysRevB.47.558
20. G. Kresse and J. Hafner, Phys. Rev. B 49, 14251 (1994). 10.1103/PhysRevB.49.14251
21. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996). 10.1103/PhysRevB.54.11169
22. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996). 10.1016/0927-0256(96)00008-0
23. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
24. P. E. Blöchl, O. Jepsen, and O. K. Andersen, Phys. Rev. B 49, 16223 (1994). 10.1103/PhysRevB.49.16223
25. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). 10.1103/PhysRevB.59.1758
26. G. I. Csonka, J. P. Perdew, A. Ruzsinszky, P. H. T. Philipsen, S. Lebègue, J. Paier, O. A. Vydrov, and J. G. Ángyán, Phys. Rev. B 79, 155107 (2009). 10.1103/PhysRevB.79.155107
27. P. Haas, F. Tran, and P. Blaha, Phys. Rev. B 79, 085104 (2009). 10.1103/PhysRevB.79.085104
28. C. Kittel, Introduction to Solid State Physics, 8th ed. (Wiley, New York, 2004).
29. A. Khein, D. J. Singh, and C. J. Umrigar, Phys. Rev. B 51, 4105 (1995). 10.1103/PhysRevB.51.4105
30. V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew, Phys. Rev. B 69, 075102 (2004). 10.1103/PhysRevB.69.075102
31. Z. Wu and R. E. Cohen, Phys. Rev. B 73, 235116 (2006). 10.1103/PhysRevB.73.235116
32. J. Paier, M. Marsman, K. Hummer, G. Kresse, I. C. Gerber, and J. G. Ángyán, J. Chem. Phys. 124, 154709 (2006). 10.1063/1.2187006
33. A. E. Mattsson, R. Armiento, J. Paier, G. Kresse, J. M. Wills, and T. R. Mattsson, J. Chem. Phys. 128, 084714 (2008). 10.1063/1.2835596
34. A. Kiejna, G. Kresse, J. Rogal, A. De Sarkar, K. Reuter, and M. Scheffler, Phys. Rev. B 73, 035404 (2006). 10.1103/PhysRevB.73.035404
35. H. Brune, K. Bromann, H. Röder, K. Kern, J. Jacobsen, P. Stoltze, K. Jacobsen, and J. Nørskov, Phys. Rev. B 52, R14380 (1995). 10.1103/PhysRevB.52.R14380
36. T. L. Einstein, in Physical Structure, Handbook of Surface Science Vol. 1 (Elsevier, Amsterdam, 1996), p. 577. 10.1016/S1573-4331(96)80016-3
37. T. J. Stasevich, T. L. Einstein, and S. Stolbov, Phys. Rev. B 73, 115426 (2006). 10.1103/PhysRevB.73.115426
38. P. Hyldgaard and M. Persson, J. Phys.: Condens. Matter 12, L13 (2000). 10.1088/0953-8984/12/1/103
39. A. Bogicevic, S. Ovesson, P. Hyldgaard, B. I. Lundqvist, H. Brune, and D. R. Jennison, Phys. Rev. Lett. 85, 1910 (2000). 10.1103/PhysRevLett.85.1910
40. J. Repp, F. Moresco, G. Meyer, K.-H. Rieder, P. Hyldgaard, and M. Persson, Phys. Rev. Lett. 85, 2981 (2000). 10.1103/PhysRevLett.85.2981
41. V. S. Stepanyuk, A. N. Baranov, D. V. Tsivlin, W. Hergert, P. Bruno, N. Knorr, M. A. Schneider, and K. Kern, Phys. Rev. B 68, 205410 (2003). 10.1103/PhysRevB.68.205410
42. K. A. Fichthorn and M. Scheffler, Phys. Rev. Lett. 84, 5371 (2000). 10.1103/PhysRevLett.84.5371
43. K. A. Fichthorn and M. Scheffler, in Collective Diffusion on Surfaces: Correlation Effects and Adatom Interactions, NATO Science Series II. Mathematics, Physics and Chemistry Vol. 29, edited by, M. C. Tringides, and, Z. Chvoj, (Plenum, Dordrecht, 2001).
44. W. Luo and K. A. Fichthorn, Phys. Rev. B 72, 115433 (2005). 10.1103/PhysRevB.72.115433
45. C. M. Wei and M. Y. Chou, Phys. Rev. B 68, 125406 (2003). 10.1103/PhysRevB.68.125406
46. F. K. Schulte, Surf. Sci. 55, 427 (1976). 10.1016/0039-6028(76)90250-8
47. Y. Han, J. W. Evans, and D.-J. Liu, Surf. Sci. 602, 2532 (2008). 10.1016/j.susc.2008.05.040
48. For Ag, (111) using slabs with L = 5, one finds that E b = 0.233, 0.153, 0.229, 0.200, and 0.196 for (m × m) supercells with m = 2 - 6, respectively, and a (n × n × 1) k -point selection with n = 12, 6, 4, 4, 2, respectively. See M. Shen, J.-M. Wen, C. J. Jenks, P. A. Thiel, D.-J. Liu, and J. W. Evans, Phys. Rev. B 75, 245409 (2007). 10.1103/PhysRevB.75.245409
49. N. Knorr, H. Brune, M. Epple, A. Hirstein, M. A. Schneider, and K. Kern, Phys. Rev. B 65, 115420 (2002). 10.1103/PhysRevB.65.115420
50. J. A. Venables and H. Brune, Phys. Rev. B 66, 195404 (2002). 10.1103/PhysRevB.66.195404
51. C. Ratsch and J. A. Venables, J. Vac. Sci. Technol. A 21, S96 (2003). 10.1116/1.1600454
52. C. Ratsch and M. Scheffler, Phys. Rev. B 58, 13163 (1998). 10.1103/PhysRevB.58.13163
53. P. J. Feibelman, Surf. Sci. 423, 169 (1999). 10.1016/S0039-6028(98)00889- 9
54. J. B. Hannon, C. Klünker, M. Giesen, H. Ibach, N. C. Bartelt, and J. C. Hamilton, Phys. Rev. Lett. 79, 2506 (1997). 10.1103/PhysRevLett.79.2506
55. K. M. Ho and K. P. Bohnen, Phys. Rev. B 32, 3446 (1985). 10.1103/PhysRevB.32.3446
56. R. Armiento and A. E. Mattsson, Phys. Rev. B 72, 085108 (2005). 10.1103/PhysRevB.72.085108
57. 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). 10.1103/PhysRevLett.100.136406
58. V. Fiorentini and M. Methfessel, J. Phys.: Condens. Matter 8, 6525 (1996). 10.1088/0953-8984/8/36/005
59. J. C. Boettger, Phys. Rev. B 49, 16798 (1994). 10.1103/PhysRevB.49.16798
60. J. L. F. Da Silva, C. Stampfl, and M. Scheffler, Surf. Sci. 600, 703 (2006). 10.1016/j.susc.2005.12.008
61. Y. Han and D.-J. Liu, Phys. Rev. B 80, 155404 (2009). 10.1103/PhysRevB.80.155404
62. F. R. de Boer, R. Boom, W. C. M. Mattens, A. R. Miedema, and A. K. Niessen, Cohesion in Metals: Transition Metal Alloys, Cohesion and Structure Vol. 1 (North-Holland, Amsterdam, 1988).
63. J. L. F. Da Silva, C. Barreteau, K. Schroeder, and S. Blügel, Phys. Rev. B 73, 125402 (2006). 10.1103/PhysRevB.73.125402
64. F. Tran, R. Laskowski, P. Blaha, and K. Schwarz, Phys. Rev. B 75, 115131 (2007). 10.1103/PhysRevB.75.115131