Local charge excesses in metallic alloys: A local-field coherent potential approximation theory

Physical Review B - Condensed Matter and Materials Physics

Volumn 66, Issue 24, 2002, Pages 2451071-24510710

  Bruno, Ezio ^a   Zingales, Leon ^a   Milici, Antonio ^a  

^a UNIVERSITY OF MESSINA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ALLOY; COPPER DERIVATIVE; PALLADIUM; ZINC DERIVATIVE;

ARTICLE; CALCULATION; CRYSTAL; ELECTRIC FIELD; ELECTRIC POTENTIAL; PHYSICOCHEMICAL MODEL; STRUCTURE ANALYSIS; THEORY;

EID: 0037116011     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (51)

1. P. Soven, Phys. Rev. 156, 809 (1967).
2. I.A. Abrikosov and B. Johansson, Phys. Rev. B 57, 14164 (1998).
3. E. Bruno, B. Ginatempo, E.S. Giuliano, A.V. Ruban and Yu.Kh. Vekilof, Phys. Rep. 249, 3353 (1994).
4. B.L. Gyorffy, Phys. Rev. B 5, 2382 (1972).
5. J. Korringa, Physica (Amsterdam) 13, 392 (1947); W. Kohn and N. Rostoker, Phys. Rev. 94, 111 (1954).
6. J. Korringa, Physica (Amsterdam) 13, 392 (1947); W. Kohn and N. Rostoker, Phys. Rev. 94, 111 (1954).
7. B.L. Gyorffy and G.M. Stocks, Phys. Rev. Lett. 50, 374 (1983); J.B. Staunton, D.D. Johnson, and F.J. Pinski, Phys. Rev. B 50, 1450 (1994).
8. B.L. Gyorffy and G.M. Stocks, Phys. Rev. Lett. 50, 374 (1983); J.B. Staunton, D.D. Johnson, and F.J. Pinski, Phys. Rev. B 50, 1450 (1994).
9. J.B. Staunton, F.J. Pinski, and D.D. Johnson, J. Appl. Phys. 61, 3715 (1987); J.B. Staunton, J. Poulter, B. Ginatempo, E. Bruno, and D.D. Johnson, Phys. Rev. Lett. 82, 3340 (1999).
10. J.B. Staunton, F.J. Pinski, and D.D. Johnson, J. Appl. Phys. 61, 3715 (1987); J.B. Staunton, J. Poulter, B. Ginatempo, E. Bruno, and D.D. Johnson, Phys. Rev. Lett. 82, 3340 (1999).
11. S.S.A. Razee, J.B. Staunton, B. Ginatempo, F.J. Pinski, and E. Bruno, Phys. Rev. Lett. 82, 5369 (1999).
12. I. Wilkinson, R.J. Hughes, Zs. Major, S.B. Dugdale, M.A. Alam, E. Bruno, B. Ginatempo, and E.S. Giuliano, Phys. Rev. Lett. 87, 216401 (2001).
13. H. Winter and G.M. Stocks, Phys. Rev. B 27, 882 (1983); D.D. Johnson, D.M. Nicholson, F.J. Pinski, B.L. Gyorffy, and G.M. Stocks, Phys. Rev. Lett. 56, 2088 (1986).
14. H. Winter and G.M. Stocks, Phys. Rev. B 27, 882 (1983); D.D. Johnson, D.M. Nicholson, F.J. Pinski, B.L. Gyorffy, and G.M. Stocks, Phys. Rev. Lett. 56, 2088 (1986).
15. R. Magri, S.H. Wei, and A. Zunger, Phys. Rev. B 42, 11388 (1990).
16. J.W.D. Connolly and A.R. Williams, Phys. Rev. B 27, 5169 (1983); A. Zunger, S.-H. Wei, L.G. Ferreira, and J.E. Bernard, Phys. Rev. Lett. 65, 353 (1990).
17. J.W.D. Connolly and A.R. Williams, Phys. Rev. B 27, 5169 (1983); A. Zunger, S.-H. Wei, L.G. Ferreira, and J.E. Bernard, Phys. Rev. Lett. 65, 353 (1990).
18. I.A. Abrikosov, Yu.Kh. Vekilov, and A.V. Ruban, Phys. Lett. A 154, 407 (1991); I.A. Abrikosov, Yu.Kh. Vekilov, P.A. Korzahavyi, A.V. Ruban, and L.E. Shilkrot, Solid State Commun. 83, 867 (1992).
19. I.A. Abrikosov, Yu.Kh. Vekilov, and A.V. Ruban, Phys. Lett. A 154, 407 (1991); I.A. Abrikosov, Yu.Kh. Vekilov, P.A. Korzahavyi, A.V. Ruban, and L.E. Shilkrot, Solid State Commun. 83, 867 (1992).
20. D.D. Johnson and F.J. Pinski, Phys. Rev. B 48, 11553 (1993).
21. D. Zaharioudakis, J.S. Faulkner, and A.N. Andriotis, J. Phys.: Condens. Matter 10, 1813 (2000).
22. J.S. Faulkner, N.Y. Moghadam, Y. Wang, and G.M. Stocks, Phys. Rev. B 57, 7653 (1998).
23. Y. Wang, G.M. Stocks, W.A. Shelton, D.M.C. Nicholson, Z. Szotek, and W.M. Temmerman, Phys. Rev. Lett. 75, 2867 (1995).
24. I.A. Abrikosov, A.M.N. Niklasson, S.I. Simak, B. Johansson, A.V. Ruban, and H.L. Skriver, Phys. Rev. Lett. 76, 4203 (1996).
25. J.S. Faulkner, Y. Wang, and G.M. Stocks, Phys. Rev. B 52, 17106 (1995).
26. J.S. Faulkner, Y. Wang, and G.M. Stocks, Phys. Rev. B 55, 7492 (1997).
27. R.J. Cole, N.J. Brooks, and P. Weightman, Phys. Rev. Lett. 78, 3777 (1997).
28. J.S. Faulkner, Y. Wang, and G.M. Stocks, Phys. Rev. Lett. 81, 1905 (1998).
29. C. Wolverton, A. Zunger, S. Froyen, and S.H. Wei, Phys. Rev. B 54, 7843 (1996).
30. F.J. Pinski, Phys. Rev. B 57, 15140 (1998).
31. B. Ujfalussy, J.S. Faulkner, N.Y. Moghadam, G.M. Stocks, and Y. Wang, Phys. Rev. B 61, 12 005 (2000).
32. 18 in the special case in which the local interaction zone is set to contain only one atom.
33. J.S. Faulkner, Phys. Rev. B 64, 233113 (2001).
34. The meaning of the word "site" throughout this paper need some clarification. We refer to cellular schemes in which the volumes corresponding to each site sum up to the crystal volume. A different situation occurs in the case of the muffin-tin approximation, because the muffin-tin spheres do not sum up to the crystal volume. Thus, there is no contradiction with the fact that in CPA (as in pure systems) muffin-tin calculations the site potentials and the total energy contain terms due to the charge transfer from the muffin-tin volumes to the interstitials.
35. E. Bruno, B. Ginatempo, and E.S. Giuliano, Phys. Rev. B 52, 14544 (1995); Nuovo Cimento D 20, 1367 (1998).
36. E. Bruno, B. Ginatempo, and E.S. Giuliano, Phys. Rev. B 52, 14544 (1995); Nuovo Cimento D 20, 1367 (1998).
37. E. Bruno and B. Ginatempo, Europhys. Lett. 42, 649 (1998).
38. J.S. Faulkner and G.M. Stocks, Phys. Rev. B 21, 3222 (1980); A. Gonis, Green Functions for Ordered and Disordered Systems (North-Holland, Amsterdam, The Netherlands, 1992).
39. J.S. Faulkner and G.M. Stocks, Phys. Rev. B 21, 3222 (1980); A. Gonis, Green Functions for Ordered and Disordered Systems (North-Holland, Amsterdam, The Netherlands, 1992).
40. L. Pauling, The Nature of Chemical Bond (Cornell University ress, Ithaca, 1960).
41. J.M. Ziman, Principles of the Theory of Solids (Cambridge University Press, Cambridge, 1969).
42. With the expression "supercell configuration" we always mean the set of the occupations numbers for each site of the supercell.
43. J.F. Janak, Phys. Rev. B 9, 3985 (1974).
44. H. Winter and G.M. Stocks, Phys. Rev. B 27, 882 (1983).
45. E. Bruno and B. Ginatempo, Phys. Rev. B 55, 12946 (1997).
46. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964); W. Kohn and L.J. Sham, Phys. Rev. 140, A1133 (1965).
47. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964); W. Kohn and L.J. Sham, Phys. Rev. 140, A1133 (1965).
48. E. Bruno (unpublished).
49. D. Pines, Solid State Phys. 1, 367 (1955).
50. A.V. Ruban and H.L. Skriver, Phys. Rev. B 66, 024201 (2002).
51. A.V. Ruban, S.I. Simak, P.A. Korzhavyi, and H.L. Skriver, Phys. Rev. B 66, 024202 (2002).