Relative stabilities, bulk moduli and electronic structure properties of different ultra-hard materials investigated within the local spin density functional approximation

Journal of Materials Chemistry

Volumn 9, Issue 12, 1999, Pages 3151-3158

  Mattesini, Maurizio ^a   Matar, Samir F ^a   Snis, Anders ^a   Etourneau, Jean ^a   Mavromaras, Alexander ^a  

^a INST CHIM MATIERE COND BORDEAUX   (France)

Author keywords

[No Author keywords available]

Indexed keywords

GRAPHITE;

ANALYTIC METHOD; ARTICLE; CALCULATION; CHEMICAL BOND; CHEMICAL STRUCTURE; DENSITY; STRUCTURE ANALYSIS;

EID: 0032763255     PISSN: 09599428     EISSN: None     Source Type: Journal    
DOI: 10.1039/a904840e     Document Type: Article

References (29)

1. 1 M. L. Cohen, Phys. Rev. B: Condens. Matter, 1985, 32, 7988.
2. 2 A. Y. Liu and M. L. Cohen, Science, 1989, 245, 841.
3. 3 D. M. Teter and R. J. Hemley, Science, 1996, 271, 53.
4. 4 S. Han and J. Ihm, Phys. Rev. B: Condens. Matter, 1997, 55, 15349.
5. 5 W. Kohn and L. J. Sham, Phys. Rev. A: Gen. Phys., 1965, 140, 1133.
6. 6 A. R. Williams, J. Kübler and C. D. Gelatt Jr., Phys. Rev. B: Condens. Matter, 1979, 19, 6094.
7. 7 O. K. Andersen, Phys. Rev. B: Condens. Matter, 1975, 12, 3060; O. K. Andersen and O. Jepsen, Phys. Rev. Lett., 1984, 53, 2571.
8. 7 O. K. Andersen, Phys. Rev. B: Condens. Matter, 1975, 12, 3060; O. K. Andersen and O. Jepsen, Phys. Rev. Lett., 1984, 53, 2571.
9. 8 P. Blaha, K. Schwarz and J. Luitz, WIEN97, Vienna University of Technology 1997. (Improved and updated UNIX version of the original copyrighted WIEN-code, which was published by P. Blaha, K. Schwarz, P. Sorantin and S. B. Trickey, Comput. Phys. Commun., 1990, 59, 399).
10. 9 J. Van Barth and D. Hedin, J. Phys. C, 1972, 5, 1629.
11. 10 J. F. Janak, Solid State Commun., 1978, 25, 53.
12. 11 J. P. Perdew and Y. Wang, Phys. Rev. B: Condens. Matter, 1992, 45, 13244.
13. 12 H. J. Monkhorst and J. D. Pack, Phys. Rev. B: Condens. Matter, 1976, 13, 5188.
14. 13 K. T. Park, K. Terakura and N. Hamada, J. Phys. C, 1987, 20, 1241.
15. 14 M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias and J. D. Jannopoulos, Rev. Mod. Phys., 1992, 64, 1045.
16. 15 J. Ortega and O. K. Sankey, Phys. Rev. B: Condens. Matter, 1995, 51, 2624.
17. 16 A. Y. Liu and R. M. Wentzcovitch, Phys. Rev. B: Condens. Matter, 1994, 50, 10362.
18. 17 I. Alves, G. Demazeau, B. Tanguy and F. Weill, Solid State Commun., 1999, 109, 697.
19. 18 L. Vel, G. Demazeau and J. Etourneau, J. Mater. Sci. Eng. B, 1991. 10, 149.
20. 19 C. Kittel, Introduction to Solid State Physics, John Wiley & Sons, Inc., New York, 6th edn., 1986 (ISBN 0-471-87474-4).
21. 20 F. Birch, J. Geophys. Res., 1978, 83, 1257.
22. 21 G. R. Barsch and Z. P. Chang, J. Appl. Phys., 1968, 39, 3276.
23. 22 J. Sanjurgo, E. Lopez-Cruz, P. Vogl and M. Cardona, Phys. Rev. B:, Condens. Matter, 1983, 28, 4579.
24. 23 R. M. Wentzcovitch, K. J. Chang and M. L. Cohen, Phys. Rev. B: Condens. Matter, 1986, 34, 1071.
25. 24 S. Matar, V. Gonnet and G. Demazeau, J. Phys. I Fr., 1994, 4, 335.
26. 25 P. E. Van Camp, V. E. Van Doren and J. T. Devreese, Phys. Status Solidi B, 1988, 146, 573.
27. 26 R. Hoffmann, Angew. Chem., Int. Ed. Engl., 1987, 26, 846.
28. 27 V. Eyert, Electronic structure calculations for crystalline materials, in Density Functional Methods: Applications in Chemistry and Materials Science, ed. M. Springborg, Wiley, Chichester, 1997, pp. 233-304.
29. 28 M. C. Schabel and J. L. Martins, Phys. Rev. B: Condens. Matter, 1992, 46, 7185.