All-electron full-potential calculation of the electronic band structure, elastic constants, and equation of state for graphite

Physical Review B - Condensed Matter and Materials Physics

Volumn 55, Issue 17, 1997, Pages 11202-11211

  Boettger, J ^a  

^a LOS ALAMOS NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000657105     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.55.11202     Document Type: Article

References (69)

1. For a review of early work on graphite, see B. T. Kelly, Physics of Graphite (Applied Science, London, 1981).
2. R. Clarke and C. Uher, Adv. Phys. 33, 469 (1984).
3. B. Alzyab, C. H. Perry, C. Zahopoulos, O. A. Pringle and R. M. Nicklow, Phys. Rev. B 38, 1544 (1988).
4. Y. X. Zhao and I. L. Spain, Phys. Rev. B 40, 993 (1989).
5. M. Hanfland, H. Beister and K. Syassen, Phys. Rev. B 39, 12t598 (1989).
6. M. Hanfland, K. Syassen and R. Sonnenschein, Phys. Rev. B 39, 12t598 (1989).
7. T. Yagi, W. Utsumi, M. Yamakata, T. Kikegawa and O. Shimomura, Phys. Rev. B 46, 6031 (1992).
8. O. L. Blakslee, D. G. Proctor, E. J. Seldin, G. B. Spence and T. Weng, J. Appl. Phys. 41, 3373 (1970).
9. G. B. Spence and E. J. Seldin, J. Appl. Phys. 41, 3383 (1970).
10. also, E. J. Seldin and C. W. Nezbeda, J. Appl. Phys.ibid. 41, 3389 (1970).
11. F. Tuinstra and J. L. Koenig, J. Chem. Phys. 53, 1126 (1970).
12. R. Nicklow, N. Wakabayashi and H. G. Smith, Phys. Rev. B 5, 4951 (1972).
13. W. B. Gauster and J. J. Fritz, J. Appl. Phys. 45, 3309 (1974).
14. R. F. Willis, B. Feuerbacher and B. Fitton, Phys. Lett. 34A, 231 (1971).
15. G. Bellodi, A. Borghesi, G. Guizzetti, L. Nosenzo, E. Reguzzoni and G. Samoggia, Phys. Rev. B 12, 5951 (1975).
16. M. S. Dresselhaus and G. Dresselhaus, Phys. Rev. B 13, 4635 (1976).
17. P. M. Williams, Nuovo Cimento B 38, 216 (1977).
18. A. Bianconi, S. B. M. Hagstrom and R. Z. Bachrach, Phys. Rev. B 16, 5543 (1977).
19. W. Eberhardt, L. T. McGovern, E. W. Plummer and J. E. Fisher, Phys. Rev. Lett. 44, 200 (1980).
20. V. Dose, G. Reusing and H. Scheidt, Phys. Rev. B 26, 984 (1982).
21. C. F. Hague, G. Indlekofer, U. M. Gubler, V. Geiser, P. Oelhafen, H. J. Güntherodt, J. Schmidt-May, R. Nyholm, E. Wuilloud and Y. Baer, Synth. Mel. 8, 131 (1983).
22. Th. Fauster, F. J. Himpsel, J. E. Fischer and E. W. Plummer, Phys. Rev. Lett. 51, 430 (1983).
23. A. R. Law, J. J. Barry and H. P. Hughes, Phys. Rev. B 28, 5332 (1983).
24. D. Marchand, C. Fretigny, M. Lagues, F. Batallan, C. Simon, I. Rosenman and R. Pinchaux, Phys. Rev. B 30, 4788 (1984).
25. T. Takahashi, H. Tokailin and T. Sagawa, Solid State Commun. 52, 765 (1984).
26. A. R. Law, M. T. Johnson, H. P. Hughes and H. A. Padmore, J. Phys. C 18, L297 (1985).
27. T. Takahashi, H. Tokailin and T. Sagawa, Phys. Rev. B 32, 8317 (1985).
28. B. Reihl, J. K. Gimzewski, J. M. Nicholls and E. Tosatti, Phys. Rev. B 33, 5770 (1986).
29. Schäfer, M. Schlüter and M. Skibowski, Phys. Rev. B 35, 7663 (1987).
30. F. Maeda, T. Takahashi, H. Ohsawa, S. Suzuki and H. Suematsu, Phys. Rev. B 37, 4482 (1988).
31. W. Schülke, U. Bonse, H. Nagasawa, A. Kaprolat and A. Berthold, Phys. Rev. B 38, 2112 (1988).
32. R. Claessen, H. Cartensen and M. Skibowski, Phys. Rev. B 38, 12t582 (1988).
33. I. R. Collins, P. T. Andrews and A. R. Law, Phys. Rev. B 38, 13t348 (1988).
34. D. A. Fischer, R. M. Wentzcovitch, R. G. Carr, A. Continenza and A. J. Freeman, Phys. Rev. B 44, 1427 (1991).
35. For a review of early electronic structure calculations on graphite see R. C. Tatar and S. Rabii, Phys. Rev. B 25, 4126 (1982).
36. M. Weinert, E. Wimmer and A. J. Freeman, Phys. Rev. B 26, 4571 (1982).
37. N. A. W. Holzwarth, S. G. Louie and S. Rabii, Phys. Rev. B 26, 5382 (1982).
38. D. P. DiVincenzo, E. J. Mele, and N. A. W. Holzwarth, Phys. Rev. B 27, 2458 (1983).
39. M. Posternak, A. Baldereschi, A. J. Freeman and E. Wimmer, Phys. Rev. Lett. 52, 863 (1984).
40. also M. Posternak, A. Baldereschi, A. J. Freeman, E. Wimmer and M. Weinert, Phys. Rev. Lett.ibid. 50, 761 (1983).
41. M. T. Yin and M. L. Cohen, Phys. Rev. B 29, 6996 (1984).
42. S. Fahy, S. G. Louie and M. L. Cohen, Phys. Rev. Bibid. 35, 7623 (1987).
43. H. J. F. Jansen and A. J. Freeman, Phys. Rev. B 35, 8207 (1987).
44. J. C. Charlier, X. Gonze and J. P. Michenaud, Phys. Rev. B 43, 4579 (1991).
45. S. B. Trickey, F. Müller-Plathe, G. H. F. Diercksen and J. C. Boettger, Phys. Rev. B 45, 4460 (1992).
46. S. B. Trickey, G. H. F. Diercksen and F. Müller-Plathe, Astrophys. J. 336, L37 (1989).
47. M. C. Schabel and J. L. Martins, Phys. Rev. B 46, 7185 (1992).
48. J. Furthmüller, J. Hafner and G. Kresse, Phys. Rev. B 50, 15t606 (1994).
49. R. Ahuja, S. Auluck, J. Trygg, J. M. Wills, O. Eriksson and B. Johansson, Phys. Rev. B 51, 4813 (1995).
50. J. D. Bernal, Proc. R. Soc. London, Ser. A 106, 749 (1924); for a detailed description of this structure, with diagrams, see Ref. 34.
51. J. C. Boettger, Int. J. Quantum Chem. Symp. 29, 197 (1995).
52. J. C. Boettger, Int. J. Quantum Chem. Symp. 27, 147 (1993).
53. also see, J. C. Boettger and S. B. Trickey, Phys. Rev. B 32, 1356 (1985).
54. J. W. Mintmire, J. R. Sabin and S. B. Trickey, Phys. Rev. Bibid. 26, 1743 (1982).
55. U. Birkenheuer, J. C. Boettger and N. Rösch, J. Chem. Phys. 100, 6826 (1994); U. Birkenheuer, Ph.D. dissertation, TU München, 1994.
56. L. Hedin and B. I. Lundqvist, J. Phys. C 4, 2064 (1971).
57. B. I. Dunlap, J. W. D. Connolly and J. R. Sabin, J. Chem. Phys. 71, 3396 (1979).
58. J. C. Boettger, Int. J. Quantum Chem. Symp. 30, 133 (1996).
59. J. A. Appelbaum and D. R. Hamann, Solid State Commun. 27, 881 (1978).
60. C. S. Wang and A. J. Freeman, Phys. Rev. B 21, 4585 (1980).
61. K. Mednick and L. Kleinman, Phys. Rev. B 22, 5768 (1980).
62. B. I. Dunlap and J. C. Boettger, J. Phys. B 29, 4907 (1996).
63. P. E. Blöchl, O. Jepsen and O. K. Andersen, Phys. Rev. B 49, 16t223 (1994).
64. J. C. Slonczewski and P. R. Weiss, Phys. Rev. 109, 272 (1958).
65. J. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
66. J. M. Wills (private communication).
67. J. M. Wills and O. Eriksson, Phys. Rev. B 45, 13t879 (1992).
68. J. Donohue, The Structures of the Elements (Kreiger, Malabar, 1982), p. 256.
69. J. C. Boettger, Phys. Rev. B 55, 750 (1997).