Charge redistribution in Pd-Ag alloys from a local perspective

Physical Review Letters

Volumn 77, Issue 23, 1996, Pages 4824-4827

  Coulthard, I ^a   Sham, T K ^a  

^a UNIVERSITY OF WESTERN ONTARIO   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001215737     PISSN: 00319007     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (23)

1. R. W. Watson and M. L. Perlman, Struct. Bond. 24, 83 (1975).
2. See, for example, N. E. Christensen, Phys. Rev. B 14, 3446 (1976); R. Lässer and N. V. Smith, Phys. Rev. B 25, 806 (1982); A. H. MacDonald, J. M. Daams, S. H. Vosko, and D. D. Koelling, Phys. Rev. B 23, 6377 (1981); 25, 713 (1982).
3. See, for example, N. E. Christensen, Phys. Rev. B 14, 3446 (1976); R. Lässer and N. V. Smith, Phys. Rev. B 25, 806 (1982); A. H. MacDonald, J. M. Daams, S. H. Vosko, and D. D. Koelling, Phys. Rev. B 23, 6377 (1981); 25, 713 (1982).
4. See, for example, N. E. Christensen, Phys. Rev. B 14, 3446 (1976); R. Lässer and N. V. Smith, Phys. Rev. B 25, 806 (1982); A. H. MacDonald, J. M. Daams, S. H. Vosko, and D. D. Koelling, Phys. Rev. B 23, 6377 (1981); 25, 713 (1982).
5. See, for example, N. E. Christensen, Phys. Rev. B 14, 3446 (1976); R. Lässer and N. V. Smith, Phys. Rev. B 25, 806 (1982); A. H. MacDonald, J. M. Daams, S. H. Vosko, and D. D. Koelling, Phys. Rev. B 23, 6377 (1981); 25, 713 (1982).
6. T. K. Sham, Phys. Rev. B 31, 1888 (1985).
7. A. Bzowski, Y. M. Yiu, and T. K. Sham, Jpn. J. Appl. Phys. Suppl. 32-2, 691 (1993); Phys. Rev. B 49, 13 776 (1994).
8. A. Bzowski, Y. M. Yiu, and T. K. Sham, Jpn. J. Appl. Phys. Suppl. 32-2, 691 (1993); Phys. Rev. B 49, 13 776 (1994).
9. J. Hedman, M. Klasson, R. Nilsson, C. Nordling, M. F. Sorokina, O. I. Kljushnikov, S. A. Nemnonov, V. A. Trapeznikov, and V. G. Zyryanov, Phys. Scr. 4, l (1971).
10. S. Hüfner, G. K. Wertheim, J. H. Wernick, and A. Melera, Solid State Commun. 11, 259 (1972).
11. J. E. Müller, O. Jepsen, and J. W. Wilkins, Solid State Commun. 42, 365 (1982).
12. 3.2 edge; however, the difference in the absorption coefficient in the vicintiy of the edge jump between the alloy and Ag metal is still related to the unoccupied densities of states of d character above the Fermi level; these unoccupied states are the result of s-p-d rehybridization, we used "white line" to describe these features in the context of this discussion.
13. Z. W. Lu, S. H. Wei, and A. Zunger, Phys. Rev. B 44, 10 470 (1991).
14. Atomic calculation shows that the radial wave function for Pd and Ag 4d orbitals are well within the Wigner-Seitz radius and that the square of the transition matrix elements are nearly the same for Ag and Pd. See, for example, D. H. Pearson, Ph.D. Thesis, California Institute of Technology, 1992 (unpublished).
15. E. Tamura, J. van Ek, M. Froba, and J. Wong, Phys. Rev. Lett. 74, 4899 (1995).
16. For a discussion of the white-line-DOS relationship, see also M. Brown, R. E. Peierls, and E. A. Stern, Phys. Rev. B 15, 738 (1977); L. F. Mattheiss and R. E. Dietz, Phys. Rev. B 22, 1663 (1980); P. Aebi, M. Erbudak, F. Vanini, D. D. Vvedensky, and G. Kostorz, Phys. Rev. B 41, 11 760 (1990); V. V. Nemoshkalenno, V. N. Anfonov, VI. N. Antonov, W. John, H. Wonn, and P. Ziesche, Phys. Status Solidi B 111, 11 (1982); F. W. Lytle, Ber. Bunsenges Phys. Chem. 91, 1251 (1987); Unoccupied Densities of States, edited by J. C. Fuggle and J. E. Inglefield (Springer-Verlag, Berlin, 1993), and references therein.
17. For a discussion of the white-line-DOS relationship, see also M. Brown, R. E. Peierls, and E. A. Stern, Phys. Rev. B 15, 738 (1977); L. F. Mattheiss and R. E. Dietz, Phys. Rev. B 22, 1663 (1980); P. Aebi, M. Erbudak, F. Vanini, D. D. Vvedensky, and G. Kostorz, Phys. Rev. B 41, 11 760 (1990); V. V. Nemoshkalenno, V. N. Anfonov, VI. N. Antonov, W. John, H. Wonn, and P. Ziesche, Phys. Status Solidi B 111, 11 (1982); F. W. Lytle, Ber. Bunsenges Phys. Chem. 91, 1251 (1987); Unoccupied Densities of States, edited by J. C. Fuggle and J. E. Inglefield (Springer-Verlag, Berlin, 1993), and references therein.
18. For a discussion of the white-line-DOS relationship, see also M. Brown, R. E. Peierls, and E. A. Stern, Phys. Rev. B 15, 738 (1977); L. F. Mattheiss and R. E. Dietz, Phys. Rev. B 22, 1663 (1980); P. Aebi, M. Erbudak, F. Vanini, D. D. Vvedensky, and G. Kostorz, Phys. Rev. B 41, 11 760 (1990); V. V. Nemoshkalenno, V. N. Anfonov, VI. N. Antonov, W. John, H. Wonn, and P. Ziesche, Phys. Status Solidi B 111, 11 (1982); F. W. Lytle, Ber. Bunsenges Phys. Chem. 91, 1251 (1987); Unoccupied Densities of States, edited by J. C. Fuggle and J. E. Inglefield (Springer-Verlag, Berlin, 1993), and references therein.
19. For a discussion of the white-line-DOS relationship, see also M. Brown, R. E. Peierls, and E. A. Stern, Phys. Rev. B 15, 738 (1977); L. F. Mattheiss and R. E. Dietz, Phys. Rev. B 22, 1663 (1980); P. Aebi, M. Erbudak, F. Vanini, D. D. Vvedensky, and G. Kostorz, Phys. Rev. B 41, 11 760 (1990); V. V. Nemoshkalenno, V. N. Anfonov, VI. N. Antonov, W. John, H. Wonn, and P. Ziesche, Phys. Status Solidi B 111, 11 (1982); F. W. Lytle, Ber. Bunsenges Phys. Chem. 91, 1251 (1987); Unoccupied Densities of States, edited by J. C. Fuggle and J. E. Inglefield (Springer-Verlag, Berlin, 1993), and references therein.
20. For a discussion of the white-line-DOS relationship, see also M. Brown, R. E. Peierls, and E. A. Stern, Phys. Rev. B 15, 738 (1977); L. F. Mattheiss and R. E. Dietz, Phys. Rev. B 22, 1663 (1980); P. Aebi, M. Erbudak, F. Vanini, D. D. Vvedensky, and G. Kostorz, Phys. Rev. B 41, 11 760 (1990); V. V. Nemoshkalenno, V. N. Anfonov, VI. N. Antonov, W. John, H. Wonn, and P. Ziesche, Phys. Status Solidi B 111, 11 (1982); F. W. Lytle, Ber. Bunsenges Phys. Chem. 91, 1251 (1987); Unoccupied Densities of States, edited by J. C. Fuggle and J. E. Inglefield (Springer-Verlag, Berlin, 1993), and references therein.
21. For a discussion of the white-line-DOS relationship, see also M. Brown, R. E. Peierls, and E. A. Stern, Phys. Rev. B 15, 738 (1977); L. F. Mattheiss and R. E. Dietz, Phys. Rev. B 22, 1663 (1980); P. Aebi, M. Erbudak, F. Vanini, D. D. Vvedensky, and G. Kostorz, Phys. Rev. B 41, 11 760 (1990); V. V. Nemoshkalenno, V. N. Anfonov, VI. N. Antonov, W. John, H. Wonn, and P. Ziesche, Phys. Status Solidi B 111, 11 (1982); F. W. Lytle, Ber. Bunsenges Phys. Chem. 91, 1251 (1987); Unoccupied Densities of States, edited by J. C. Fuggle and J. E. Inglefield (Springer-Verlag, Berlin, 1993), and references therein.
22. 3 edge from an arctan curve and its theoretical d-hole count of 0.856 compared to those of Pd (intense white line, theoretical hole count of 1.784). This procedure does provide a base for systematic discussion, so we chose it over fitting an arctan under an Gaussian. Therefore the systematics would be more significant than the values themselves.
23. W. Drube, R. Treusch, and G. Materlik, Phys. Rev. Lett. 74 ,42 (1995).