First-principles description of phonons in Ni50Pt50 disordered alloys: The role of relaxation

Physical Review B - Condensed Matter and Materials Physics

Volumn 70, Issue 2, 2004, Pages

  Ghosh, Subhradip ^a,b   Neaton, J B ^a,c   Antons, Armin H ^a,d   Cohen, Morrel H ^a   Leath, P L ^a  

^a RUTGERS UNIVERSITY   (United States)

^b University of Illinois at Urbana Champaign   (United States)

^c LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^d FORSCHUNGSZENTRUM JÜLICH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ALLOY; NICKEL; PLATINUM;

ARTICLE; ATOM; DENSITY; DENSITY FUNCTIONAL THEORY; FORCE; NEUTRON SCATTERING; PHONON; STOICHIOMETRY; X RAY ABSORPTION FINE STRUCTURE MEASUREMENT; X RAY ANALYSIS;

EID: 37649026762     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.70.024206     Document Type: Article

References (56)

1. B. Mozer, K. Otnes, and V. W. Myers, Phys. Rev. Lett. 8, 278 (1962); B. Mozer, K. Otnes, and C. Thaper, Phys. Rev. 152, 535 (1966); E. C. Svensson, B. N. Brockhouse, and J. M. Rowe, Solid State Commun. 3, 245 (1965); E. C. Svensson and B. N. Brockhouse, Phys. Rev. Lett. 18, 858 (1967); H. G. Smith and M. K. Wilkinson, ibid. 20, 1245 (1968); R. M. Nicklow, P. R. Vijayraghavan, H. G. Smith, and M. K. Wilkinson, in Neutron Inelastic Scattering (IAEA, Vienna, 1968), Vol. I, p. 47.
2. B. Mozer, K. Otnes, and V. W. Myers, Phys. Rev. Lett. 8, 278 (1962); B. Mozer, K. Otnes, and C. Thaper, Phys. Rev. 152, 535 (1966); E. C. Svensson, B. N. Brockhouse, and J. M. Rowe, Solid State Commun. 3, 245 (1965); E. C. Svensson and B. N. Brockhouse, Phys. Rev. Lett. 18, 858 (1967); H. G. Smith and M. K. Wilkinson, ibid. 20, 1245 (1968); R. M. Nicklow, P. R. Vijayraghavan, H. G. Smith, and M. K. Wilkinson, in Neutron Inelastic Scattering (IAEA, Vienna, 1968), Vol. I, p. 47.
3. B. Mozer, K. Otnes, and V. W. Myers, Phys. Rev. Lett. 8, 278 (1962); B. Mozer, K. Otnes, and C. Thaper, Phys. Rev. 152, 535 (1966); E. C. Svensson, B. N. Brockhouse, and J. M. Rowe, Solid State Commun. 3, 245 (1965); E. C. Svensson and B. N. Brockhouse, Phys. Rev. Lett. 18, 858 (1967); H. G. Smith and M. K. Wilkinson, ibid. 20, 1245 (1968); R. M. Nicklow, P. R. Vijayraghavan, H. G. Smith, and M. K. Wilkinson, in Neutron Inelastic Scattering (IAEA, Vienna, 1968), Vol. I, p. 47.
4. B. Mozer, K. Otnes, and V. W. Myers, Phys. Rev. Lett. 8, 278 (1962); B. Mozer, K. Otnes, and C. Thaper, Phys. Rev. 152, 535 (1966); E. C. Svensson, B. N. Brockhouse, and J. M. Rowe, Solid State Commun. 3, 245 (1965); E. C. Svensson and B. N. Brockhouse, Phys. Rev. Lett. 18, 858 (1967); H. G. Smith and M. K. Wilkinson, ibid. 20, 1245 (1968); R. M. Nicklow, P. R. Vijayraghavan, H. G. Smith, and M. K. Wilkinson, in Neutron Inelastic Scattering (IAEA, Vienna, 1968), Vol. I, p. 47.
5. B. Mozer, K. Otnes, and V. W. Myers, Phys. Rev. Lett. 8, 278 (1962); B. Mozer, K. Otnes, and C. Thaper, Phys. Rev. 152, 535 (1966); E. C. Svensson, B. N. Brockhouse, and J. M. Rowe, Solid State Commun. 3, 245 (1965); E. C. Svensson and B. N. Brockhouse, Phys. Rev. Lett. 18, 858 (1967); H. G. Smith and M. K. Wilkinson, ibid. 20, 1245 (1968); R. M. Nicklow, P. R. Vijayraghavan, H. G. Smith, and M. K. Wilkinson, in Neutron Inelastic Scattering (IAEA, Vienna, 1968), Vol. I, p. 47.
6. B. Mozer, K. Otnes, and V. W. Myers, Phys. Rev. Lett. 8, 278 (1962); B. Mozer, K. Otnes, and C. Thaper, Phys. Rev. 152, 535 (1966); E. C. Svensson, B. N. Brockhouse, and J. M. Rowe, Solid State Commun. 3, 245 (1965); E. C. Svensson and B. N. Brockhouse, Phys. Rev. Lett. 18, 858 (1967); H. G. Smith and M. K. Wilkinson, ibid. 20, 1245 (1968); R. M. Nicklow, P. R. Vijayraghavan, H. G. Smith, and M. K. Wilkinson, in Neutron Inelastic Scattering (IAEA, Vienna, 1968), Vol. I, p. 47.
7. R. M. Cunnigham, L. D. Muhlestein, W. M. Shaw, and C. W. Tompson, Phys. Rev. B 2, 4864 (1970); N. Wakabayashi, R. M. Nicklow, and H. G. Smith, ibid. 4, 2558 (1971); E. C. Svensson and W. A. Kamitakahara, Can. J. Phys. 49, 2291 (1971); N. Wakabayashi, Phys. Rev. B 8, 6015 (1973); B. N. Brockhouse and R. M. Nicklow, Bull. Am. Phys. Soc. 18 (1), 112 (1973); A. Zinken, U. Buchenau, H. J. Fenzel, and H. R. Schober, Solid State Commun. 13, 495 (1977).
8. R. M. Cunnigham, L. D. Muhlestein, W. M. Shaw, and C. W. Tompson, Phys. Rev. B 2, 4864 (1970); N. Wakabayashi, R. M. Nicklow, and H. G. Smith, ibid. 4, 2558 (1971); E. C. Svensson and W. A. Kamitakahara, Can. J. Phys. 49, 2291 (1971); N. Wakabayashi, Phys. Rev. B 8, 6015 (1973); B. N. Brockhouse and R. M. Nicklow, Bull. Am. Phys. Soc. 18 (1), 112 (1973); A. Zinken, U. Buchenau, H. J. Fenzel, and H. R. Schober, Solid State Commun. 13, 495 (1977).
9. R. M. Cunnigham, L. D. Muhlestein, W. M. Shaw, and C. W. Tompson, Phys. Rev. B 2, 4864 (1970); N. Wakabayashi, R. M. Nicklow, and H. G. Smith, ibid. 4, 2558 (1971); E. C. Svensson and W. A. Kamitakahara, Can. J. Phys. 49, 2291 (1971); N. Wakabayashi, Phys. Rev. B 8, 6015 (1973); B. N. Brockhouse and R. M. Nicklow, Bull. Am. Phys. Soc. 18 (1), 112 (1973); A. Zinken, U. Buchenau, H. J. Fenzel, and H. R. Schober, Solid State Commun. 13, 495 (1977).
10. R. M. Cunnigham, L. D. Muhlestein, W. M. Shaw, and C. W. Tompson, Phys. Rev. B 2, 4864 (1970); N. Wakabayashi, R. M. Nicklow, and H. G. Smith, ibid. 4, 2558 (1971); E. C. Svensson and W. A. Kamitakahara, Can. J. Phys. 49, 2291 (1971); N. Wakabayashi, Phys. Rev. B 8, 6015 (1973); B. N. Brockhouse and R. M. Nicklow, Bull. Am. Phys. Soc. 18 (1), 112 (1973); A. Zinken, U. Buchenau, H. J. Fenzel, and H. R. Schober, Solid State Commun. 13, 495 (1977).
11. R. M. Cunnigham, L. D. Muhlestein, W. M. Shaw, and C. W. Tompson, Phys. Rev. B 2, 4864 (1970); N. Wakabayashi, R. M. Nicklow, and H. G. Smith, ibid. 4, 2558 (1971); E. C. Svensson and W. A. Kamitakahara, Can. J. Phys. 49, 2291 (1971); N. Wakabayashi, Phys. Rev. B 8, 6015 (1973); B. N. Brockhouse and R. M. Nicklow, Bull. Am. Phys. Soc. 18 (1), 112 (1973); A. Zinken, U. Buchenau, H. J. Fenzel, and H. R. Schober, Solid State Commun. 13, 495 (1977).
12. R. M. Cunnigham, L. D. Muhlestein, W. M. Shaw, and C. W. Tompson, Phys. Rev. B 2, 4864 (1970); N. Wakabayashi, R. M. Nicklow, and H. G. Smith, ibid. 4, 2558 (1971); E. C. Svensson and W. A. Kamitakahara, Can. J. Phys. 49, 2291 (1971); N. Wakabayashi, Phys. Rev. B 8, 6015 (1973); B. N. Brockhouse and R. M. Nicklow, Bull. Am. Phys. Soc. 18 (1), 112 (1973); A. Zinken, U. Buchenau, H. J. Fenzel, and H. R. Schober, Solid State Commun. 13, 495 (1977).
13. W. A. Kamitakahara and B. N. Brockhouse, Phys. Rev. B 10, 1200 (1974).
14. Y. Tsunoda, N. Kunitomi, N. Wakabayashi, R. M. Nicklow, and H. G. Smith, Phys. Rev. B 19, 2876 (1979).
15. R. M. Nicklow, in Methods of Experimental Physics (Academic Press, New York, 1983), Vol. 23, p. 172.
16. D. H. Dutton, B. N. Brockhouse, and A. P. Miller, Can. J. Phys. 50, 2915 (1972).
17. G. A. DeWit and B. N. Brockhouse J. Appl. Phys. 39, 451 (1968).
18. S. de Gironcoli, Phys. Rev. B 51, 6773 (1995).
19. D. W. Taylor, Phys. Rev. 156, 1017 (1967).
20. N. Kunimoto, Y. Tsunoda, and Y. Hirai, Solid State Commun. 13, 495 (1973); T. Kaplan and M. Mostoller, Phys. Rev. B 9, 353 (1974); W. A. Kamitakahara, Bull. Am. Phys. Soc. 19 (1), 321 (1974); R. J. Elliot, J. A. Krumhansl, and P. L. Leath, Rev. Mod. Phys. 46, 465 (1974).
21. N. Kunimoto, Y. Tsunoda, and Y. Hirai, Solid State Commun. 13, 495 (1973); T. Kaplan and M. Mostoller, Phys. Rev. B 9, 353 (1974); W. A. Kamitakahara, Bull. Am. Phys. Soc. 19 (1), 321 (1974); R. J. Elliot, J. A. Krumhansl, and P. L. Leath, Rev. Mod. Phys. 46, 465 (1974).
22. N. Kunimoto, Y. Tsunoda, and Y. Hirai, Solid State Commun. 13, 495 (1973); T. Kaplan and M. Mostoller, Phys. Rev. B 9, 353 (1974); W. A. Kamitakahara, Bull. Am. Phys. Soc. 19 (1), 321 (1974); R. J. Elliot, J. A. Krumhansl, and P. L. Leath, Rev. Mod. Phys. 46, 465 (1974).
23. N. Kunimoto, Y. Tsunoda, and Y. Hirai, Solid State Commun. 13, 495 (1973); T. Kaplan and M. Mostoller, Phys. Rev. B 9, 353 (1974); W. A. Kamitakahara, Bull. Am. Phys. Soc. 19 (1), 321 (1974); R. J. Elliot, J. A. Krumhansl, and P. L. Leath, Rev. Mod. Phys. 46, 465 (1974).
24. W. A. Kamitakahara and D. W. Taylor, Phys. Rev. B 10, 1190 (1974); M. Mostoller, T. Kaplan, N. Wakabayashi, and R. M. Nicklow, ibid. 10, 3144 (1974); H. G. Smith and N. Wakabayashi, Bull. Am. Phys. Sbc. 21 (1), 410 (1976).
25. W. A. Kamitakahara and D. W. Taylor, Phys. Rev. B 10, 1190 (1974); M. Mostoller, T. Kaplan, N. Wakabayashi, and R. M. Nicklow, ibid. 10, 3144 (1974); H. G. Smith and N. Wakabayashi, Bull. Am. Phys. Sbc. 21 (1), 410 (1976).
26. W. A. Kamitakahara and D. W. Taylor, Phys. Rev. B 10, 1190 (1974); M. Mostoller, T. Kaplan, N. Wakabayashi, and R. M. Nicklow, ibid. 10, 3144 (1974); H. G. Smith and N. Wakabayashi, Bull. Am. Phys. Sbc. 21 (1), 410 (1976).
27. H. Shiba, Prog. Theor. Phys. 40, 942 (1968).
28. T. Kaplan and M. Mostoller, Phys. Rev. B 9, 1783 (1974).
29. S. Takeno, Prog. Theor. Phys. 40, 942 (1968).
30. B. G. Nickel and W. H. Butler, Phys. Rev. Lett. 30, 373 (1973).
31. F. Ducastelle, J. Phys. C 7, 1795 (1974); J. Mertsching, Phys. Status Solidi B 63, 241 (1974).
32. F. Ducastelle, J. Phys. C 7, 1795 (1974); J. Mertsching, Phys. Status Solidi B 63, 241 (1974).
33. A. Gonis and J. W. Garland, Phys. Rev. B 18, 3999 (1978).
34. M. Yussouff and A. Mookerjee, J. Phys. C 17, 1009 (1984).
35. S. Ghosh, P. L. Leath, and M. H. Cohen, Phys. Rev. B 66, 214206 (2002).
36. A. Zunger and J. E. Jaffe, Phys. Rev. Lett. 51, 662 (1983).
37. J. E. Bernard and A. Zunger, Phys. Rev. B 34, 5992 (1986).
38. A. A. Mbaye, L. G. Ferreira, and A. Zunger, Phys. Rev. Lett. 58, 49 (1987).
39. A. Sher, M. van Schilfgarde, A. B. Chen, and W. Chen, Phys. Rev. B 36, 4279 (1987).
40. S. H. Wei, L. G. Ferreira, J. E. Bernard, and A. Zunger, Phys. Rev. B 42, 9622 (1990).
41. P. Weightman, H. Wright, S. D. Waddington, D. van der Marel, G. A. Sawatzky, G. P. Diakun, and D. Norman, Phys. Rev. B 36, 9098 (1987).
42. G. Renaud, N. Motta, F. Lancon, and M. Belakhovsky, Phys. Rev. B 38, 5944 (1988).
43. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
44. S. Baroni, A. Dal Corso, S. de Gironcoli, and P. Giannozzi, http://www.pwscf.org
45. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990).
46. S. G. Louie, S. Froyen, and M. L. Cohen, Phys. Rev. B 26, 1738 (1982).
47. M. Methfessel and T. A. Paxton, Phys. Rev. B 40, 3616 (1989).
48. S. Baroni, P. Gianozzi, and A. Testa, Phys. Rev. Lett. 58, 1861 (1987).
49. P. Gianozzi, S. de Gironcoli, P. Pavone, and S. Baroni, Phys. Rev. B 43, 7231 (1991).
50. M. C. Cadeville and J. L. Moran-Lopez, Phys. Rep. 153, 331 (1987).
51. A. Pistany, C. Amador, Y. Ruiz, and M. de la Vega, Z. Phys. B: Condens. Matter 80, 237 (1990); J. Staunton, P. Weinberger, and B. L. Gyorffy, J. Phys. F: Met. Phys. 13, 779 (1983); B. L. Gyorffy and G. M. Stocks, Phys. Rev. Lett. 50, 374 (1983); F. J. Pinski, B. Ginatempo, D. D. Johnson, J. B. Staunton, G. M. Stocks, and B. L. Gyorffy, ibid. 66, 766 (1991).
52. A. Pistany, C. Amador, Y. Ruiz, and M. de la Vega, Z. Phys. B: Condens. Matter 80, 237 (1990); J. Staunton, P. Weinberger, and B. L. Gyorffy, J. Phys. F: Met. Phys. 13, 779 (1983); B. L. Gyorffy and G. M. Stocks, Phys. Rev. Lett. 50, 374 (1983); F. J. Pinski, B. Ginatempo, D. D. Johnson, J. B. Staunton, G. M. Stocks, and B. L. Gyorffy, ibid. 66, 766 (1991).
53. A. Pistany, C. Amador, Y. Ruiz, and M. de la Vega, Z. Phys. B: Condens. Matter 80, 237 (1990); J. Staunton, P. Weinberger, and B. L. Gyorffy, J. Phys. F: Met. Phys. 13, 779 (1983); B. L. Gyorffy and G. M. Stocks, Phys. Rev. Lett. 50, 374 (1983); F. J. Pinski, B. Ginatempo, D. D. Johnson, J. B. Staunton, G. M. Stocks, and B. L. Gyorffy, ibid. 66, 766 (1991).
54. A. Pistany, C. Amador, Y. Ruiz, and M. de la Vega, Z. Phys. B: Condens. Matter 80, 237 (1990); J. Staunton, P. Weinberger, and B. L. Gyorffy, J. Phys. F: Met. Phys. 13, 779 (1983); B. L. Gyorffy and G. M. Stocks, Phys. Rev. Lett. 50, 374 (1983); F. J. Pinski, B. Ginatempo, D. D. Johnson, J. B. Staunton, G. M. Stocks, and B. L. Gyorffy, ibid. 66, 766 (1991).
55. C. E. Dahmani, Ph.d. thesis, Universite Louis Pasteur, Strasbourg, 1985.
56. A. Zunger, S. H. Wei, L. G. Ferreira, and J. E. Bernard, Phys. Rev. Lett. 65, 353 (1990).