Electronic structure and optical properties of crystalline strontium azide and barium azide by ab initio pseudopotential plane-wave calculations

Journal of Physics and Chemistry of Solids

Volumn 68, Issue 9, 2007, Pages 1762-1769

  Zhu, Weihua ^a   Xu, Xiaojuan ^a   Xiao, Heming ^a  

^a NANJING UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

Author keywords

A. Inorganic compounds; C. Ab initio calculations; D. Electronic structure; D. Optical properties

Indexed keywords

BARIUM COMPOUNDS; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; STRONTIUM COMPOUNDS;

AB INITIO CALCULATIONS; GENERALIZED GRADIENT APPROXIMATION (GGA);

CRYSTALLINE MATERIALS;

EID: 34547951462     PISSN: 00223697     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jpcs.2007.05.001     Document Type: Article

References (39)

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. Yoffe A.D. In: Colburn C.B. (Ed). Developments of Inorganic Nitrogen Chemistry (1996), Elsevier, New York 92
4. Young D.A. Decomposition of Solids (1966), Pergamon Press, Oxford
5. Bowden F.P., and Yoffe A.D. Fast Reactions in Solids (1958), Butterworths Scientific Publications, London
6. Evans B.L., Yoffe A.D., and Gray P. Chem. Rev. 59 (1959) 515
7. Bowden F.P., and Yoffe A.D. Initiation and Growth of Explosion in Liquids and Solids (1952), Cambridge University Press, Cambridge
8. Young D.A. In: Reiss H. (Ed). Progress in Solid State Chemistry vol. 5 (1971), Pergamon Press, New York 401
9. Jacobs P.W.M., and Tompkins F.C. J. Chem. Phys. 23 (1955) 1445
10. Deb S.K. J. Chem. Phys. 35 (1961) 2122
11. Evans B.L., and Young A.D. Proc. R. Soc. A (London) 238 (1959) 568
12. Kuklja M.M., Kunz A.B., Younk E.H., Aduev B.P., and Aluker E.D. J. Lumin. 91 (2000) 41
13. Younk E.H., and Kunz A.B. Int. J. Quantum Chem. 63 (1997) 615
14. Gordienko A.B., Zhuravlev Yu.N., and Poplavnoi A.S. Russ. Phys. J. 35 (1992) 130
15. 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
16. Gordienko A.B., and Poplavnoi A.S. Russ. Phys. J. 47 (2004) 1056
17. Gora T. J. Phys. Chem. Solids 32 (1971) 529
18. Xiao H.-M., and Li Y.-F. Banding and Electronic Structures of Metal Azides (1996), Science Press, Beijing p. 157 (in Chinese)
19. Llewellyn F.J., and Whitmore F.E. J. Chem. Soc. 1947 (1947) 881
20. Pringle G.E., and Noakes D.E. Acta Crystallogr. B 24 (1968) 262
21. Choi C.S. Acta Crystallogr. B 25 (1969) 2638
22. Payne M.C., Teter M.P., Allan D.C., Arias T.A., and Joannopoulos J.D. Rev. Mod. Phys. 64 (1992) 1045
23. Vanderbilt D. Phys. Rev. B 41 (1990) 7892
24. Kresse G., and Furthmüller J. Phys. Rev. B 54 (1996) 11169
25. Fischer T.H., and Almlof J. J. Phys. Chem. 96 (1992) 9768
26. Perdew J.P., and Wang Y. Phys. Rev. B 45 (1992) 13244
27. Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., and Fiolhais C. Phys. Rev. B 46 (1992) 6671
28. Sanchez-Portal D., Artacho E., and Soler J.M. Solid State Commun. 95 (1995) 685
29. Segall M.D., Shah R., Pickard C.J., and Payne M.C. Phys. Rev. B 54 (1996) 16317
30. Saha S., and Sinha T.P. Phys. Rev. B 62 (2000) 8828
31. Cai M.Q., Yin Z., and Zhang M.S. Appl. Phys. Lett. 83 (2003) 2805
32. Antonov V.N., Yavorsky B.Yu., Shpak A.P., Antonov Vl.N., Jepsen O., Guizzetti G., Marabelli F., Saha S., and Sinha T.P. Phys. Rev. B 53 (1996) 15631
33. Zhu W., Xiao J., and Xiao H. Chem. Phys. Lett. 422 (2006) 117
34. Zhu W., Xiao J., and Xiao H. J. Phys. Chem. B 110 (2006) 9856
35. Colton R.J., and Rabalais J.W. J. Chem. Phys. 64 (1976) 3481
36. McDonald J.R., Rabalais J.W., and McGlynm S.P. J. Chem. Phys. 52 (1970) 1332
37. Marinkas P.L., and Bartram R.H. J. Chem. Phys. 48 (1968) 927
38. Wischen A. Proc. R. Soc. A (London) 172 (1939) 314
39. Mott N.F. Proc. R. Soc. A (Lond.) 172 (1939) 325