A new theoretical approach for the electrical properties of TiX2 (X=S, Se, Te) phases with density functional calculations

Journal of Chemical Physics

Volumn 108, Issue 2, 1998, Pages 649-658

  Doublet, M L ^a   Gallego Planas, N ^a   Philipsen, P H T ^b   Brec, R ^c   Jobic, S ^c  

^a UNIV MONTPELLIER   (France)

^b VU UNIVERSITY AMSTERDAM   (Netherlands)

^c INSTITUT DES MATÉRIAUX JEAN ROUXEL   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0007785992     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.475426     Document Type: Article

References (49)

1. J. A. Wilson and A. D. Yoffe, Adv. Phys. 18, 193 (1969).
2. J. A. Wilson, F. J. DiSalvo, and S. Mahajan, Phys. Rev. Lett. 32, 882 (1974).
3. P. M. Williams, G. S. Parry, and C. B. Scruby, Philos. Mag. 29, 695 (1974).
4. P. M. Williams, in Crystallography and Crystal Chemistry of Materials with Layered Structures, edited by F. Levy (Reidel, Dordrecht, 1976), Vol. 2, p. 51.
5. J. A. Wilson, F. J. DiSalvo, and S. Mahajan, Adv. Phys. 24, 117 (1975).
6. R. H. Friend and D. Jérôme, J. Phys. C 12, 1441 (1979).
7. F. J. DiSalvo, Physica B & C 105, 3 (1981).
8. E. Doni and R. Girlanda, in Electronic Structure and Electronic Transitions in Layered Materials, edited by V. Grasso (Reidel, Dordrecht, 1986), p. 4.
9. A. R. Beal, J. C. Knights, and W. Y. Liang, J. Phys. C 5, 3531 (1972).
10. A. H. Thompson, Phys. Rev. Lett. 35, 915 (1975).
11. C. H. Chen, W. Fabian, F. C. Brown, K. C. Woo, B. Davies, B. DeLong, and A. H. Thompson, Phys. Rev. B 21, 615 (1980).
12. C. A. Kukkonen, W. J. Kaiser, E. M. Logothethis. B. J. Blumenstock, P. A. Schroeder, S. P. Faile, R. Colella, and J. Gambold, Phys. Rev. B 24, 1691 (1982).
13. M. M. Traum, G. Margaritondo, N. V. Smith, J. E. Rowe, and F. J. DiSalvo, Phys. Rev. B 17, 1836 (1978).
14. R. B. Murray, R. A. Bromley, and A. D. Yoffe, J. Phys. C 5, 746 (1972).
15. R. B. Murray and A. D. Yoffe, J. Phys. C 5, 3038 (1972).
16. R. A. Bromley, R. B. Murray, and A. D. Yoffe, J. Phys. C 5, 759 (1972).
17. R. A. Bromley and R. B. Murray, J. Phys. C 5, 738 (1972).
18. S. C. Babyliss and W. Y. Liang, J. Phys. C 15, 1283 (1982).
19. P. A. Lee, G. Said, R. Davis, and T. H. Lim, J. Phys. Chem. Solids 30, 2719 (1969).
20. D. L. Greenway and R. Nitsche, J. Phys. Chem. Solids 26, 1445 (1965).
21. R. H. Friend, D. Jérôme, W. Y. Liang, J. C. Mikkelsen, and A. D. Yoffe, J. Phys. C 10, L-705 (1977).
22. M.-H. Whangbo and E. Canadell, J. Am. Chem. Soc. 114, 9587 (1992).
23. P. Krusius, J. von Boehm, and H. Isomäki, J. Phys. C 8, 3788 (1975).
24. H. Isomäki, J. von Boehm, and P. Krusius, J. Phys. C 12, 3239 (1979).
25. O. K. Andersen, Phys. Rev. B 12, 3060 (1975).
26. C. Urmigar, D. E. Ellis, D. S. Wang, H. Krakauer, and M. Posternak, Phys. Rev. B 26, 4935 (1982).
27. Z. Y. Wu, F. Lemoigno, P. Gressier, G. Ouvrard, P. Moreau, J. Rouxel, and C. R. Natoli, Phys. Rev. B 54, R11009 (1996).
28. K. S. Singwi, A. Sjölander, M. P. Tosi, and R. H. Land, Phys. Rev. B 1, 1044 (1970).
29. J. von Boehm and H. M. Isomäki, J. Phys. C 14, L-75 (1981).
30. D. G. Clerc, R. D. Poshusta, and A. C. Hess, J. Chem. Phys. 100, 15735 (1996).
31. T. Ziegler, Chem. Rev. 91, 651 (1991).
32. A. R. Williams and U. von Barth, in Theory of the Inhomogeneous Electron Gas, edited by S. Lunquivist and N. H. March Physics of Solids and Liquids Series (Plenum, New York, 1984).
33. P. H. T. Philipsen, G. Te Velde, and E.-J. Baerends, Chem. Phys. Lett. 226, 583 (1994).
34. M. S. Hybertsen and S. G. Louie, Comments Condens. Matter Phys. 13, 223 (1987).
35. G. Te Velde and E.-J. Baerends, Phys. Rev. B 44, 44 (1991).
36. G. Te Velde and E.-J. Baerends, J. Comput. Phys. 99, 84 (1987).
37. F. Herman and S. Skillman, in Atomic Structure Calculations (Prentice-Hall, Englewood Cliffs, NJ, 1963).
38. J. C. Slater, Phys. Rev. 81, 385 (1951).
39. P. H. T. Philipsen, E.-J. van Lenthe, P. Belanzoni, J. G. Snijders, and E.-J. Baerends (unpublished).
40. C. Riekel and R. Schöllhorn, Mater. Res. Bull. 10, 629 (1975).
41. C. Riekel, J. Solid State Chem. 17, 389 (1978).
42. C. Riekel, M. Thomas, and R. Schöllhorn, Phys. Status Solidi 50, K-231 (1978)
43. L. Monconduit, Ph.D thesis, Institut des Matériaux de Nantes, France, 1994
44. R. S. Mulliken, J. Chem. Phys. 23, 1833 (1955).
45. E. Canadell, S. Jobic, R. Brec, J. Rouxel, and M.-H. Whangbo, J. Solid State Chem. 99, 189 (1992).
46. A. D. Becke, Phys. Rev. B 33, 8822 (1986).
47. J. P. Perdew, Phys. Rev. A 38, 1098 (1988).
48. J. P. Perdew and Y. Wang, Phys. Rev. B 33, 8800 (1986).
49. R. Brec and S. Jobic (unpublished).