Crystal structure and electron density of α-silicon nitride: Experimental and theoretical evidence for the covalent bonding and charge transfer

Journal of Physical Chemistry B

Volumn 111, Issue 14, 2007, Pages 3609-3613

  Yashima, Masatomo ^a   Ando, Yoshiaki ^a   Tabira, Yasunori ^b  

^a TOKYO INSTITUTE OF TECHNOLOGY   (Japan)

^b MITSUI MINING AND SMELTING CO LTD   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CARRIER CONCENTRATION; CHARGE TRANSFER; COVALENT BONDS; CRYSTAL STRUCTURE; ELASTIC CONSTANTS; ELECTRONIC DENSITY OF STATES;

HIGH MINIMUM ELECTRON DENSITY; NITROGEN PAIRS; PATTERN FITTING; TRIANGULAR DISTRIBUTION;

SILICON NITRIDE;

EID: 34248146565     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0678507     Document Type: Article

References (37)

1. Petzow, G.; Herrmann, M. High Performance Non-Oxide Ceramics II; Jansen, M., Ed.; Springer: Berlin, 2002; pp 47-167.
2. Zhao, G. N.; Bachlechner, M. E. Phys. Rev. B: Condens. Matter Mater. Phys. 1998, 58, 1887-1895.
3. de Brito Mota, F.; Justo, J. F.; Fazzio, A. Phys. Rev. B: Condens. Matter Mater. Phys. 1998, 58, 8323-8328.
4. Lenoe, E. M.; Meglen, J. L. Am. Ceram. Bull. 1985, 64, 271-275.
5. Grün, R. Acta Crystallogr., B: Struct. Sci. 1979, 35, 800-804.
6. Thompson, D. P. Mater. Sci. Forum 1989, 47, 21-42.
7. Xu, Y.-N.; Ching, W. Y. Phys. Rev. B: Condens. Matter Mater. Phys. 1995, 51, 17379-17389.
8. du Boulay, D.; Ishizawa, N.; Atake, T.; Streltsov, V.; Furuya, K.; Munakata, F. Acta Crystallogr., B: Struct. Sci. 2004, 60, 388-405.
9. Turkdogan, E. T.; Billis, P. M.; Tippett, V. A. J. Appl. Chem. 1958, 8, 296-302.
10. Hardie, D.; Jack, K. H. Nature (London) 1957, 180, 332-333.
11. Ruddlesden, S. N.; Popper, P. Acta Crystallogr. 1958, 11, 465-468.
12. Marchand, R.; Laurent, Y.; Lang, J. Acta Cryst. B: Struct. Sci. 1969, 25, 2157-2160.
13. Kohatsu, I.; McCauley, J. W. Mater. Res. Bull. 1937, 9, 917-920.
14. Kato, K.; Inoue, Z.; Kijima, K.; Kawada, I.; Tanaka, H.; Yamane, T. J. Am. Ceram. Soc. 1975, 58, 90-91.
15. Billy, M.; Labbe, J.; Selvaraj, A. Mater. Res. Bull. 1983, 18, 921-934.
16. Schneider, J.; Frey, F.; Johnson, N.; Laschke, K. Z. Kristallogr. 1994, 209, 328-333.
17. Yang, P.; Fun, H.; Rahman, I. A.; Saleh, M. I. Ceram. Int. 1995, 21, 137-142.
18. Toraya, H. J. Appl. Crystallogr. 2000, 33, 95-102.
19. Toraya, H.; Hibino, H.; Ohsumi, K. J. Synchrotron Radiat. 1996, 3, 75-83.
20. Kresse, G.; Hafner, J. Phys. Rev. B: Condens. Matter Mater. Phys. 1993, 47, R558-R561.
21. Kresse, G.; Furthmuller, J. Phys. Rev. B: Condens. Matter Mater. Phys. 1996, 54, 11169-11186.
22. Kresse, G.; Joubert, D. Phys. Rev. B: Condens. Matter Mater. Phys. 1999, 59, 1758-1775.
23. Blöchl, P. E. Phys. Rev. B: Condens. Matter Mater. Phys. 1994, 50, 17953-17979.
24. Perdew, J.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868.
25. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B: Condens. Matter Mater. Phys. 1976, 13, 5188-5192.
26. Izumi, F.; Ikeda, T. Mater. Sci. Forum 2000, 321-324, 198-203.
27. Takata, M.; Nishibori, E.; Sakata, M. Z. Kristallogr. 2001, 216, 71-86.
28. Izumi, F.; Dilanian, R. A. Recent Res. Dev. Phys. 2002, 3, 699-726.
29. Yashima, M.; Tsunekawa, S. Acta Crystallogr., B: Struct. Sci. 2006, 62, 161-164.
30. Yashima, M.; Xu, Q.; Yoshiasa, A.; Wada S. J. Mater. Chem. 2006, 16, 4393-4396.
31. Yashima, M.; Lee, Y.; Domen, K. Chem. Mater. 2007, 19, 588-593.
32. Wendel, J. A.; Goddard, W. A., III J. Chem. Phys. 1992, 97, 5048.
33. Ching, W.-Y.; Xu, Y.-N.; Gale, J. D.; Rühle, M. J. Am. Ceram. Soc. 1998, 81, 3189-3196.
34. Ogata, S.; Hirosaki, N.; Kocer, C.; Shibutani, Y. Acta Mater. 2004, 52, 233-238.
35. Yeheskel, O.; Gefen, Y. Mater. Sci. Eng. 1985, 71, 95-99.
36. Kruger, M. B.; Nguyen, J. H.; Li, Y. M.; Caldwell, W. A.; Manghnani, M. H.; Jeanloz, R. Phys. Rev. B: Condens. Matter Mater. Phys. 1997, 55, 3456-3460.
37. Kaye, C.; Laby, T. H. Tables of Physical and Chemical Constants; Longman; London, 1986.