Relaxation of hcp(0001) surfaces: A chemical view

Physical Review B - Condensed Matter and Materials Physics

Volumn 53, Issue 20, 1996, Pages 13740-13746

  Feibelman, Peter J ^a  

^a SANDIA NATIONAL LABORATORIES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000521388     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.53.13740     Document Type: Article

References (50)

1. O. K. Andersen, Phys. Rev. B 12, 3060 (1975).
2. D. R. Hamann, Phys. Rev. Lett. 42, 662 (1979).
3. L. F. Mattheiss and D. R. Hamann, Phys. Rev. B 33, 823 (1986).
4. M. W. Finnis and V. Heine, J. Phys. F 4, L37 (1974).
5. H. L. Davis, J. B. Hannon, K. B. Ray and E. W. Plummer, Phys. Rev. Lett. 68, 2632 (1992).
6. P. Jiang, P. M. Marcus and F. Jona, Solid State Commun. 59, 275 (1986).
7. P. Jiang, P. M. Marcus and F. Jona, Solid State Commun. 32, 1297 (1979).
8. R. Smoluchowski, Phys. Rev. 60, 661 (1941).
9. P. J. Feibelman, Phys. Rev. B 46, 2532 (1992).
10. C. E. Moore, Atomic Energy Levels, Natl. Bur. Stand. (U.S.) Circ. No. 467 (U.S. GPO, Washington, D.C., 1949).
11. Dimer bond lengths were obtained from the following sources: Be, from V. E. Bondybey and J. H. English, J. Chem. Phys. 80, 568 (1984); Li, Na, K, Mg, and Bi, from K. P. Huber, American Institute of Physics Handbook (McGraw-Hill, New York, 1972), Sec. 7g;
12. Al, from Z. Fu, G. W. Lemire, G. A. Bishea and M. D. Morse, J. Chem. Phys. 93, 8420 (1990).
13. Cu, Fe, Ru, from M. D. Morse, Chem. Rev. 86, 1049 (1986).
14. Ag, from B. Simard, P. A. Hackett, A. M. James, and P. R. R. Langridge-Smith, Chem. Phys. Lett. 186, 415 (1991).
15. Au, from P. Simard and P. A. Hackett, J. Mol. Spectrosc. 142, 310 (1990).
16. Zn, Cd, and Hg, from C.-H. Su, P.-K. Liao, Y. Huang, S.-S. Liou and R. F. Brebrick, J. Chem. Phys. 81, 11 (1984).
17. Ti, from M. Doverstal, B. Lindgren U. Sassenberg, C. A. Arrington and M. D. Morse, J. Chem. Phys. 97, 7087 (1992).
18. V, from E. M. Spain, J. M. Behm and M. D. Morse, J. Chem. Phys. 96, 2511 (1992).
19. Ni, from J. C. Pinegar, J. D. Langenberg, C. A. Arrington, E. M. Spain and M. D. Morse, J. Chem. Phys. 102, 666 (1995); Zr, based on an estimate by M. D. Morse (private communication).
20. Mo from J. B. Hopkins, P. R. R. Langridge-Smith, M. D. Morse and R. E. Smalley, J. Chem. Phys. 78, 1627 (1983).
21. L. Pauling, The Nature of the Chemical Bond, 3rd ed. (Cornell University Press, Ithaca, NY, 1960).
22. A. F. Wright, P. J. Feibelman and S. R. Atlas, Surf. Sci. 302, 215 (1994).
23. P. T. Sprunger, K. Pohl, H. L. Davis and E. W. Plummer, Surf. Sci. 297, L48 (1993).
24. R. Stumpf, J. B. Hannon, P. J. Feibelman, and E. W. Plummer, in Electronic Surface and Interface States on Metallic Systems, edited by E. Bertel and M. Donath (World Scientific, Singapore, 1995), pp. 151-170.
25. R. A. Bartynski, E. Jensen, T. Gustafsson and E. W. Plummer, Phys. Rev. B 32, 1921 (1985).
26. E. V. Chulkov, V. M. Silkin and E. N. Shirykalov, Surf. Sci. 188, 287 (1987).
27. J. B. Hannon, E. J. Mele and E. W. Plummer, Phys. Rev. B 53, 2090 (1996); J. B. Hannon, Ph.D. thesis, University of Pennsylvania, 1994.
28. R. Stumpf and P. J. Feibelman, Phys. Rev. B 51, 13t748 (1995).
29. N. A. W. Holzwarth and Y. Zeng, Phys. Rev. B 51, 13t653 (1995).
30. E. W. Plummer (private communication).
31. For LEED studies of Be (11(Formula presented)0), see (a) J. B. Hannon, K. Pohl, P. J. Rous and E. W. Plummer, Phys. Rev. B 53, 2090 (1996), and J. B. Hannon, E. W. Plummer, R. M. Wentzcovitch, and P. K. Lam, Surf. Sci. 269/270, 7 (1992).
32. for Be (10(Formula presented)0), see (b) Ph. Hofmann, K. Pohl, R, Stumpf and E. W. Plummer, Phys. Rev. B 53, 13t710 (1996).
33. P. J. Feibelman, J. A. Appelbaum and D. R. Hamann, Phys. Rev. B 20, 1433 (1979).
34. M. Yamamoto, C. T. Chan and K. M. Ho, Phys. Rev. B 50, 7932 (1994).
35. H. D. Shih, F. Jona, D. W. Jepsen and P. M. Marcus, J. Phys. C 9, 1405 (1976).
36. (a)W. T. Moore, P. R. Watson, D. C. Frost, and K. A. R. Mitchell, J. Phys. C 12, L887 (1979).
37. (b) Y. M. Wang, Y. S. Li, and K. A. R. Mitchell, Surf. Sci. 343, L1167 (1995).
38. M. Methfessel, D. Hennig and M. Scheffler, Phys. Rev. B 46, 4816 (1992).
39. For a review of the LDA, see The Theory of the Inhomogeneous Electron Gas, edited by S. Lundqvist and N. H. March (Plenum Press, New York, 1983).
40. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980), as parametrized by J. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
41. P. J. Feibelman and D. R. Hamann, Surf. Sci. 234, 377 (1990).
42. See, L. F. Mattheiss, J. H. Wood, and A. C. Switendick, in Methods in Computational Physics, edited by B. Alder, S. Fernbach, and M. Rotenberg (Academic Press, New York, 1968), Vol. 8, p. 111.
43. D. R. Hamann (private communication).
44. S. G. Louie, S. Froyen and M. L. Cohen, Phys. Rev. B 26, 1738 (1982).
45. L. Hedin and B. I. Lundqvist, J. Phys. C 4, 2064 (1971).
46. With the possible exception of Re(0001)—see, H. L. Davis and D. M. Zehner, Bull. Am. Phys. Soc. 24, 468 (1979).
47. N. D. Lang, Phys. Rev. B 1, 4555 (1970).
48. U. Landman, R. N. Hill and M. Mostoller, Phys. Rev. B 21, 448 (1980).
49. R. N. Barnett, U. Landman and C. L. Cleveland, Phys. Rev. B 28, 1685 (1983).
50. In a calculation in which the total energy of a Be(0001) dilayer is optimized, with respect to both a and c, J. C. Boettger and S. B. Trickey, Phys. Rev. B 32, 1356 (1985), find that a contracts and c expands relative to their calculation for bulk Be. This is further evidence that with fewer neighbors, the electronic configuration of a Be atom need not become more (Formula presented) like. Allowing a to shrink makes it profitable to rehybridize (Formula presented) electrons into (Formula presented) -(Formula presented), rather than s orbitals.