Ab initio study of electronic structures of BaMoO4 crystals containing an interstitial oxygen atom

Journal of Physics and Chemistry of Solids

Volumn 71, Issue 12, 2010, Pages 1639-1643

  Zhao, Hua ^a   Zhang, Feiwu ^b   Guo, Xiaofeng ^c   Zhang, Qiren ^d   Liu, Tingyu ^d  

^a SHANGHAI DIANJI UNIVERSITY   (China)

^b CURTIN UNIVERSITY   (Australia)

^c Huaihai Senior Middle School   (China)

^d UNIVERSITY OF SHANGHAI FOR SCIENCE AND TECHNOLOGY   (China)

Author keywords

C. Ab initio calculations; D. Defects; D. Electronic structure

Indexed keywords

AB INITIO CALCULATIONS; AB INITIO STUDY; ABSORPTION BAND; D. DEFECTS; D. ELECTRONIC STRUCTURE; INTERSTITIAL OXYGEN; INTERSTITIAL SITES; LATTICE OXYGEN; LATTICE STRUCTURES; MOLECULAR IONS; TOTAL ENERGY; VISIBLE RANGE;

ATOMS; CALCULATIONS; CRYSTALS; DEFECTS; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; MOLECULAR OXYGEN;

CRYSTAL ATOMIC STRUCTURE;

EID: 78049299954     PISSN: 00223697     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jpcs.2010.08.013     Document Type: Article

References (30)

1. F.M. Pontes, M.A.M.A. Maureram, A.G. Souza, E. Longo, E.R. Leite, R. Magnani, M.A.C. Machado, P.S. Pizani, and J.A. Varela J. Eur. Ceram. Soc. 23 16 2003 3001 3007
2. J.H. Ryu, J.W. Yoon, C.S. Lim, W.C. Oh, and K.B. Shim J. Alloys Compd. 390 12 2005 245 249
3. X. Wu, J. Du, H. Li, M. Zhang, B. Xi, H. Fan, Y. Zhu, and Y. Qian J. Solid State Chem. 180 2007 3288 3295
4. D. Errandonea, and F.J. Manjon Prog. Mater. Sci. 53 2008 711 773
5. V. Panchal, N. Garg, A.K. Chauhan, B. Sangeeta, and S.M. Sharma Solid State Commun. 130 2004 203 208
6. Z. Luo, H. Li, H. Shu, K. Wang, J. Xia, and Y. Yan Crys. Growth Des. 8 2008 2275 2281
7. G. Blasse, and G.J. Dirksen J. Solid State Chem. 36 1981 124 126
8. L.F. Johnson, G.D. Boyd, K. Nassau, and R.R. Soden Phys. Rev. 126 4 1962 1406 1409
9. R. Grasser, W. Pompe, and A. Scharmann J. Lumin. 40/41 1988 343 344
10. A.P.A. Marques, D.M.A. de Melo, E. Longo, C.A. Paskocimas, P.S. Pizani, and E.R. Leite J. Solid State Chem. 178 2005 2346 2353
11. A.P.A. Marques, D.M.A. de Melo, C.A. Paskocimas, P.S. Pizani, M.R. Joya, E.R. Leite, and E. Longo J. Solid State Chem. 179 2006 671 678
12. C.H. Cui, J. Bi, F. Shi, X. Lai, and D.J. Gao Mater. Lett. 61 2007 4525 4527
13. V.M. Longo, E. Orhan, L.S. Cavalcante, S.L. Porto, J.W.M. Espinosa, J.A. Varela, and E. Longo Chem. Phys. 334 2007 180 188
14. V.M. Longo, A.T. de Figueiredo, A.B. Campos, J.W.M. Espinosa, A.C. Hernandes, C.A. Taft, J.R. Sambrano, J.A. Varela, and E. Longo J. Phys. Chem. A. 112 2008 8920 8928
15. Xiaofeng Guo, Q.R. Zhang, Tingyu Liu, Min Song, Jigang Yin, Haiyan Zhang, and Xi'en Wang Nucl. Instrum. Meth. Phys. Res. B 267 2009 1093 1096
16. V. Nassif, R.E. Carbonio, and J.A. Alonso. J. Solid State Chem. 146 1999 266 270
17. J.C. Sczancoski, L.S. Cavalcante, M.R. Joya, J.W.M. Espinosa, P.S. Pizani, J.A. Varela, and E. Longo J. Colloid Interf. Sci. 330 2009 227 236
18. L.S. Cavalcante, J.C. Sczancoski, R.L. Tranquilin, M.R. Joya, P.S. Pizani, J.A. Varela, and E. Longo J. Phys. Chem. Solids 69 2008 2674 2680
19. P. Hohenberg, and W. Kohn Phys Rev B. 136 1964 864 871
20. W. Kohn, and L. Sham J. Phys Rev A. 140 1965 1133 1138
21. W. Koch, and M.C. Holthausen A Chemist's Guide to Density Functional Theory 2nd ed. 2001 Wiley-VCH
22. E. Konstantinova, M.J.V. Bell, and V. Anjos Intermetallics 16 2008 1040 1042
23. T. Chen, T.Y. Liu, Q.R. Zhang, F.F. Li, Z.J. Yi, D.S. Tian, and X.Y. Zhang Phys. Status Solidi A 204 3 2007 776 783
24. T.Y. Liu, Q.R. Zhang, and S.L. Zhuang Solid State Commun 169 2004 132
25. P. Afanasiev Mater. Lett. 61 2007 4622 4626
26. D. Errandonea Mater. Lett. 63 2009 160 161
27. Z.J. Yi, T.Y. Liu, Q.R. Zhang, and Y.Y. Sun J. Electron Spectrosc. Relat. Phenom. 151 2 2006 140 143
28. R. Lacomba-Perales, J. Ruiz-Fuertes, D. Errandonea, D. Martinez-Garcia, and A. Segura EPL 83 2008 37002
29. H. Shen Inorganic Chemistry 2004 Chemistry Industry Press
30. S.G. Fang, and Q.R. Zhang Physics of Colour Centres in Crystals 1989 Shanghai Jiaotong University press Shanghai in Chinese