First-principles study of structural and vibrational properties of crystalline silver azide under high pressure

Journal of Solid State Chemistry

Volumn 180, Issue 12, 2007, Pages 3521-3528

  Zhu, Weihua ^a   Xiao, Heming ^a  

^a NANJING UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

Author keywords

Density functional theory; Density of states; Hydrostatic pressure; Vibrational properties

Indexed keywords

APPROXIMATION THEORY; CRYSTALLINE MATERIALS; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; HYDROSTATIC PRESSURE; VIBRATIONAL SPECTRA;

AMBIENT PRESSURE; DENSITY OF STATES; SILVER AZIDE;

SILVER COMPOUNDS;

EID: 36749098426     PISSN: 00224596     EISSN: 1095726X     Source Type: Journal    
DOI: 10.1016/j.jssc.2007.10.016     Document Type: Article

References (54)

1. Fair H.D., and Walker R.F. Physics and Chemistry of the Inorganic Azides, Energetic Materials vol. 1 (1977), Plenum Press, New York
2. Garner W.E. Chemistry of the Solid State (1955), Butterworths Scientific Publications, London
3. Bowden F.P., and Yoffe A.D. Fast Reactions in Solids (1958), Butterworths Scientific Publications, London
4. Evans B.L., Yoffe A.D., and Gray P. Chem. Rev. 59 (1959) 515
5. Yoffe A.D. In: Colburn C.B. (Ed). Developments of Inorganic Nitrogen Chemistry (1996), Elsevier, New York 92
6. Young D.A. Decomposition of Solids (1966), Pergamon Press, Oxford
7. Gray P., and Waddington T.C. Proc. R. Soc. London A 235 (1956) 106
8. Gray P., and Waddington T.C. Proc. R. Soc. London A 241 (1956) 110
9. Mclaren A.C., and Rogers G.T. Proc. R. Soc. London A 240 (1957) 484
10. Evans B.L., and Young A.D. Proc. R. Soc. London A 250 (1959) 568
11. Pai Verneker V.R. J. Phys. Chem. 72 (1968) 1733
12. Zakharov Yu.A., Cherkashin A.E., Kolesnikov L.V., and Koshcheev S.V. Russ. Phys. J. 18 (1975) 786
13. Tang T.B., and Chaudhri M.M. Phys. Rev. B 30 (1984) 6154
14. Rees C.S., and Chaudhri M.M. J. Phys. C: Solid State Phys. 20 (1987) 4097
15. Sidorin Yu.Yu., Kurakin S.I., and Dodonov V.G. Combust. Explos. Shock Waves 24 (1988) 359
16. Gordienko A.B., Zhuravlev Yu.N., and Poplavnoi A.S. Russ. Phys. J. 35 (1992) 130
17. Xiao H.-M., Li Y.-F., and Qian J.-J. Acta Phys. Chim. Sin. 10 (1994) 235
18. Xiao H.-M., and Li Y.-F. Sci. China B 38 (1995) 538
19. Xiao H.-M., and Li Y.-F. Banding and Electronic Structures of Metal Azides (1996), Science Press, Beijing p. 88 (in Chinese)
20. Aduev B.P., Aluker E.D., Belokurov G.M., Zakharov Yu.A., and Krechetov A.G. J. Exp. Theor. Phys. 89 (1999) 906
21. Klapötke T.M., and Rienäcker C.M. Propell. Explos. Pyrot. 26 (2001) 43
22. Aluker E.D., Zhuravlev Yu.N., Zakharov V.Yu., Kravchenko N.G., Krasheninin V.I., and Poplavnoi A.S. Russ. Phys. J. 46 (2003) 855
23. Gordienko A.B., and Poplavnoi A.S. Russ. Phys. J. 47 (2004) 1056
24. Oleshko V.I., Korepanov V.I., Lisitsyn V.M., and Tsypilev V.P. Tech. Phys. Lett. 30 (2004) 937
25. Ju X.H., Ji G.F., Qiu L., and Xiao H.-M. Chem. J. Chin. Univ. 26 (2005) 2125
26. Dlott D.D., and Fayer M.D. J. Chem. Phys. 92 (1990) 3798
27. Tokmanoff A., Fayer M.D., and Dlott D.D. J. Phys. Chem. 97 (1993) 1901
28. Tarver C.M. J. Phys. Chem. A 101 (1997) 4845
29. Byrd E.F.C., Scuseria G.E., and Chabalowski C.F. J. Phys. Chem. B 108 (2004) 13100
30. Rice B.M., and Byrd E.F.C. J. Mater. Res. 21 (2006) 2444
31. Segall M.D., Lindan P.J.D., Probert M.J., Pickard C.J., Hasnip P.J., Clark S.J., and Payne M.C. J. Phys.: Condens. Matter 14 (2002) 2717
32. Vanderbilt D. Phys. Rev. B 41 (1990) 7892
33. Kresse G., and Furthmüller J. Phys. Rev. B 54 (1996) 11169
34. Fletcher R. Practical Methods of Optimization vol. 1 (1980), Wiley, New York
35. Perdew J.P., and Wang Y. Phys. Rev. B 45 (1992) 13244
36. Perdew J.P., Chevary J.A., Vosko S.H., ackson K.A., Pederson M.R., Singh D.J., and Fiolhais C. Phys. Rev. B 46 (1992) 6671
37. Marr H.E., and Stanford H. Acta Crystallogr. 15 (1962) 1313
38. H.G. Pfeiffer, Thesis, California Institute of Technology, 1948.
39. Sanchez-Portal D., Artacho E., and Soler J.M. Solid State Commun. 95 (1995) 685
40. Segall M.D., Shah R., Pickard C.J., and Payne M.C. Phys. Rev. B 54 (1996) 16317
41. Gonze X. Phys. Rev. B 55 (1997) 10337
42. Zhu W., Xiao J., and Xiao H. Chem. Phys. Lett. 422 (2006) 117
43. Eremets M.I., Popov M.Yu., Trojan I.A., Denisov V.N., Boehler R., and Hemley R.J. J. Chem. Phys. 120 (2004) 10618
44. Zhu W., Xiao J., and Xiao H. J. Phys. Chem. B 110 (2006) 9856
45. W. Zhu, H. Xiao, J. Comput. Chem. (2008), in press.
46. Mitchell J.W. Rep. Prog. Phys. 20 (1957) 433
47. Gilman J.J. J. Appl. Phys. 50 (1979) 4059
48. Gilman J.J. Philos. Mag. Lett. 77 (1998) 79
49. Gilman J.J. Philos. Mag. B 67 (1993) 207
50. Gilman J.J. Mech. Mater. 17 (1994) 83
51. Luty T., Ordon P., and Eckhardt C.J. J. Chem. Phys. 117 (2002) 1775
52. Kuklja M.M., Stefanovich E.V., and Kunz A.B. J. Chem. Phys. 112 (2000) 3417
53. Bryant J.I., and Brooks R.L. J. Chem. Phys. 54 (1971) 5315
54. Dehnicke V.K. Z. Anorg. Allg. Chem. 409 (1974) 311