Density functional theory study of flat and stepped NaCl(001)

Physical Review B - Condensed Matter and Materials Physics

Volumn 76, Issue 7, 2007, Pages

  Li, Bo ^a   Michaelides, Angelos ^a,b   Scheffler, Matthias ^a  

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

^b UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 34547696876     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.76.075401     Document Type: Article

References (61)

1. R. J. MacDonald, E. C. Taglauer, and K. R. Wandelt, Surface Science: Principles and Current Applications (Springer, Berlin, 1996).
2. K. W. Kolasinski, Surface Science: Foundations of Catalysis and Nanoscience (Wiley, New York, 2002).
3. P. W. Tasker, Philos. Mag. A PMAADG 0141-8610 39, 119 (1979).
4. Q. Dai, J. Hu, and M. Salmeron, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp9625772 101, 1994 (1997);
5. A. Verdaguer, G. M. Sacha, H. Bluhm, and M. Salmeron, Chem. Rev. (Washington, D.C.) CHREAY 0009-2665 10.1021/cr040376l 106, 1478 (2006).
6. R. Bennewitz A. S. Foster, L. N. Kantorovich, M. Bammerlin, C. Loppacher, S. Schar, M. Guggisberg, E. Meyer, and A. L. Shluger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.62.2074 62, 2074 (2000).
7. R. Bennewitz, M. Bammerlin, M. Guggisberg, C. Loppacher, A. Barato, E. Meyer, and H.-J. Güntherodt, Surf. Interface Anal. SIANDQ 0142-2421 10.1002/(SICI)1096-9918(199905/06)27:5/6<462::AID-SIA543>3.0.CO;2-0 27, 462 (1999).
8. C. Barth and C. R. Henry, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.98.136804 98, 136804 (2007).
9. V. E. Henrich and P. A. Cox, The Surface Science of Metal Oxides (Cambridge University Press, Cambridge, 1996).
10. J. G. Roberts, S. Hoffer, M. A. Van Hove, and G. A. Somorjai, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(99)00686-X 437, 75 (1999).
11. J. Vogt and H. Weiss, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(01) 01391-7 491, 155 (2001).
12. J. M. Park, J. H. Cho, and K. S. Kim, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.233403 69, 233403 (2004).
13. Y. Yang, S. Meng, and E. G. Wang, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.74.245409 74, 245409 (2006).
14. H. Meyer, P. Entel, and J. Hafner, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(01)01136-0 488, 177 (2001).
15. S. Briques, S. Picaud, C. Girardet, P. N. M. Hoang, J. Heidberg, and A. Voßberg, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.477288 109, 6435 (1998).
16. B. Li, A. Michaelides, and M. Scheffler, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.97.046802 97, 046802 (2006).
17. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996);
18. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.78.1396 78, 1396 (1997).
19. Z. Wu and R. E. Cohen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.73. 235116 73, 235116 (2006).
20. M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.64.1045 64, 1045 (1992).
21. M. Bochstedte, A. Kley, J. Neugebauer, and M. Scheffler, Comput. Phys. Commun. CPHCBZ 0010-4655 10.1016/S0010-4655(97)00117-3 107, 187 (1997).
22. S. J. Clark, M. D. Segall, C. J. Pickard, P. J. Hasnip, M. I. J. Probert, K. Refson, and M. C. Payne, Z. Kristallogr. ZEKRDZ 0044-2968 10.1524/zkri.220.5.567.65075 220, 567 (2005);
23. M. D. Segall, P. L. D. Lindan, M. J. Probert, C. J. Pickard, P. J. Hasnip, S. J. Clark, and M. C. Payne, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/14/11/301 14, 2717 (2002).
24. J. P. Perdew and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.23.5048 23, 5048 (1981).
25. Y. Zhang and W. Yang, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.80.890 80, 890 (1998).
26. B. Hammer, L. B. Hansen, and J. K. Nørskov, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.7413 59, 7413 (1999).
27. V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.075102 69, 075102 (2004).
28. D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.41.7892 41, 7892 (1990).
29. S. G. Louie, S. Froyen, and M. L. Cohen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.26.1738 26, 1738 (1982).
30. H. J. Monkhorst and J. D. Pack, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.13.5188 13, 5188 (1976).
31. G. Sandrone and D. A. Dixon, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp981431v 102, 10310 (1998).
32. M. Chall, B. Winkler, P. Blaha, and K. Schwarz, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp9924528 104, 1191 (2000).
33. J. Paier, K. Hummer, G. Kresse, I. C. Gerber, and J. G. Ángyán, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2187006 124, 154709 (2006).
34. Handbook of Chemistry and Physics, 76th ed. (CRC, Boca Raton, FL, 1995).
35. T. J. Lewis, A. Lehoczky, and C. V. Briscoe, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.161.877 161, 877 (1967).
36. NIST-JANAF Thermochemical Tables, edited by, M. W. Chase, Jr., (AIP, New York, 1998).
37. G. Makov and M. C. Payne, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.51.4014 51, 4014 (1995).
38. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.46. 6671 46, 6671 (1992).
39. M. C. Desjonquères and D. Spanjaard, Concepts in Surface Physics (Springer, Amsterdam, 1998).
40. V. K. Kumikov and K. B. Khokonov, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.332209 54, 1346 (1983).
41. F. M. Jaegar, Z. Anorg. Chem. ZACMAH 0372-7874, 101, 1 (1917);
42. S. G. Lipsett, F. M. G. Johnson, and O. Maass, J. Am. Chem. Soc. JACSAT 0002-7863 49, 1940 (1927);
43. G. C. Benson, H. P. Schreiber, and F. Vanzeggeren, Can. J. Chem. CJCHAG 0008-4042 10.1139/v56-202 34, 1553 (1956);
44. G. C. Benson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1732216 35, 2113 (1961);
45. P. L. Gunshall and G. E. Gross, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1714511 36, 2459 (1965);
46. P. W. Tasker, Philos. Mag. A PMAADG 0141-8610, 39, 119 (1979);
47. P. A. Cox, F. W. H. Dean, and A. A. Williams, Vacuum VACUAV 0042-207X 10.1016/0042-207X(83)90622-X 33, 839 (1983);
48. T. Zykova-Timan, D. Ceresoli, U. Tartaglino, and E. Tosatti, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.94.176105 94, 176105 (2005).
49. J. L. F. Da Silva, C. Stampfl, and M. Scheffler, Surf. Sci. SUSCAS 0039-6028 10.1016/j.susc.2005.12.008 600, 703 (2006).
50. D. K. Yu and M. Scheffler, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.155417 70, 155417 (2004).
51. D. Alfè and M. J. Gillan, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/18/35/L01 18, L435 (2006).
52. V. B. Shenoy and C. V. Ciobanu, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.67.081402 67, 081402 (R) (2003).
53. E. D. Williams, Surf. Sci. SUSCAS 0039-6028 10.1016/0039-6028(94)90678-5 299, 502 (1994).
54. H. Jeong and E. D. Williams, Surf. Sci. Rep. SSREDI 0167-5729 10.1016/S0167-5729(98)00010-7 34, 171 (1999).
55. N. O. Lipari and A. B. Kunz, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.3.491 3, 491 (1971).
56. G. K. Wertheim, J. E. Rowe, D. N. E. Buchanan, and P. H. Citrin, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.51.13675 51, 13675 (1995).
57. J. C. Slater, Quantum Theory of Molecules and Solids, 2: Symmetry and Energy Bands in Crystals (McGraw-Hill, New York, 1976).
58. P. K. de Boer and R. A. de Groot, Phys. Lett. A PYLAAG 0375-9601 256, 227 (1999).
59. C. Freysoldt, Ph.D Thesis, Freie Universität, Berlin, 2007.
60. J. D. Levine and P. Mark, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.144.751 144, 751 (1966).
61. J. Kollar, L. Vitos, B. Johansson, and H. L. Skriver, Phys. Status Solidi B PSSBBD 0370-1972 217, 405 (2000).