Local electronic structure, optical bandgap and photoluminescence (PL) properties of Ba(Zr0.75Ti0.25)O3 powders

Materials Science in Semiconductor Processing

Volumn 16, Issue 3, 2013, Pages 1035-1045

  Cavalcante, L S ^a,b   Batista, N C ^a   Badapanda, T ^c   Costa, M G S ^d   Li, M S ^e   Avansi, W ^e   Mastelaro, V R ^e   Longo, E ^b   Espinosa, J W M ^f   Gurgel, M F C ^f  

^a CCN   (Brazil)

^b SÃO PAULO STATE UNIVERSITY UNESP   (Brazil)

^c NATIONAL INSTITUTE OF TECHNOLOGY   (India)

^d FEDERAL INSTITUTE OF EDUCATION   (Brazil)

^e UNIVERSITY OF SÃO PAULO   (Brazil)

^f FEDERAL UNIVERSITY OF GOIÁS   (Brazil)

Author keywords

Crystal structure; Defects; Density functional theory calculations; Optical properties; X ray absorption near edge structure

Indexed keywords

DENSITY FUNCTIONAL THEORY CALCULATIONS; EXTENDED X-RAY ABSORPTION FINE STRUCTURES; LOCAL ELECTRONIC STRUCTURES; PHOTOLUMINESCENCE MEASUREMENTS; PHOTOLUMINESCENCE PROPERTIES; POLYMERIC PRECURSOR METHODS; QUANTUM-MECHANICAL CALCULATION; X-RAY ABSORPTION NEAR-EDGE STRUCTURE;

ATOMS; CRYSTAL STRUCTURE; DEFECTS; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; EXTENDED X RAY ABSORPTION FINE STRUCTURE SPECTROSCOPY; OPTICAL BAND GAPS; OPTICAL PROPERTIES; PHOTOLUMINESCENCE; RIETVELD REFINEMENT; ULTRAVIOLET SPECTROSCOPY; X RAY ABSORPTION; X RAY DIFFRACTION; ZIRCONIUM;

POWDERS;

EID: 84877575589     PISSN: 13698001     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.mssp.2012.12.010     Document Type: Article

References (74)

1. W. Cai, C. Fu, J. Gao, Z. Lin, and X. Deng Ceram. Int. 38 2012 3367 3375
2. Q. Xu, D. Zhan, D.P. Huang, H.X. Liu, W. Chen, and F. Zhang Mater. Res. Bull. 47 2012 1674 1679
3. T. Badapanda, V. Senthil, S.K. Rout, S. Panigrahi, and T.P. Sinha Mater. Chem. Phys. 133 2012 863 870
4. W. Cai, C. Fu, J. Gao, X. Deng, W. Jiang, and Z. Lin Mater. Sci. Forum. 687 2011 263 268
5. T. Badapanda, S.K. Rout, L.S. Cavalcante, J.C. Sczancoski, S. Panigrahi, T.P. Sinha, and E. Longo Mater. Chem. Phys. 121 2010 147 153
6. T. Ohno, K. Uchida, N. Sakamoto, D. Fu, N. Wakiya, T. Matsuda, and H. Suzuki Jpn. J. Appl. Phys. 49 2010 09MA11-09MA15
7. X. Chen, W. Cai, C. Fu, H. Chen, and Q. Zhang J. Sol-Gel Sci. Technol. 57 2011 149 156
8. X. Diez-Betriu, J.E. Garcia, C. Ostos, A.U. Boya, D.A. Ochoa, L. Mestres, and R. Perez Mater. Chem. Phys. 125 2011 493 499
9. M. Voigts, W. Menesklou, and E. Ivers-Tiffee Integr. Ferroelectr. 113 2001 83 94
10. X.G. Tang, D.Y. Wang, J. Wang, and H.L.W. Chan Integr. Ferroelectr. 77 2001 151 156
11. Q. Zhang, J. Zhai, and L.B. Kong J. Adv. Dielect. 2 2012 1230002 1230016
12. A. Aoujgal, H. Ahamdane, M.P.F. Graça, L.C. Costa, A. Tachafine, J.C. Carru, and A. Outzourhit Solid State Commun. 150 2010 1245 1248
13. N. Phungjitt, P. Panya, T. Bongkarn, and N. Vittayakorn Funct. Mater. Lett. 2 2009 169 174
14. C.E. Ciomaga, R. Calderone, M.T. Buscaglia, M. Viviani, V. Buscaglia, L. Mitoseriu, A. Stancu, P. Nanni, and J. Optoelectr. Adv. Mater. 8 2006 944 948
15. C.E. Ciomaga, M.T. Buscaglia, M. Viviani, L. Mitoseriu, V. Buscaglia, and P. Nanni J. Optoelectr. Adv. Mater. 10 2008 2367 2372
16. R. Sagar, S. Madolappa, and R.L. Raibagkar Solid State Sci. 14 2012 211 215
17. F. Moura, A.Z. Simões, B.D. Stojanovic, M.A. Zaghete, E. Longo, and J.A. Varela J. Alloys Compd. 462 2008 129 134
18. W. Cai, C. Fu, J. Gao, and X. Deng J. Mater. Sci. Mater. Electr. 21 2010 796 803
19. C. Ostos, L. Mestres, M.L. Martínez-Sarrión, J.E. García, A. Albareda, and R. Perez Solid State Sci. 11 2009 1016 1022
20. Y. Lin, G. Wu, N. Qin, and D. Bao Thin Solid Films 520 2012 2800 2804
21. J. Xu, C. Gao, J. Zhai, X. Yao, J. Xue, and Z. Huang J. Cryst. Growth 291 2006 130 134
22. A. Liu, J. Xue, X. Meng, J. Sun, Z. Huang, and J. Chu Appl. Surf. Sci. 254 2008 5660 5663
23. J.Z. Xin, C.W. Leung, and H.L.W. Chan Thin Solid Films 519 2011 6313 6318
24. W.X. Cheng, A.L. Ding, X.Y. He, X.S. Zheng, and P.S. Qiu J. Electroceram. 16 2006 523 526
25. J. Xu, J. Zhai, and X. Yao Ferroelectrics 357 2007 166 171
26. J.C. Sczancoski, L.S. Cavalcante, T. Badapanda, S.K. Rout, S. Panigrahi, V.R. Mastelaro, J.A. Varela, M. Siu, and Li, E. Longo Solid State Sci. 12 2010 1160 1167
27. S.K. Rout, L.S. Cavalcante, J.C. Sczancoski, T. Badapanda, S. Panigrahi, M. Siu, and Li, E. Longo Physica B 404 2009 3341 3347
28. L.S. Cavalcante, J.C. Sczancoski, F.S. De Vicente, M.T. Frabbro, M.S. Li, J.A. Varela, E. Longo, and J. Sol-Gel Sci. Technol 49 2009 35 46
29. C. Laulhé, A. Pasturel, F. Hippert, and J. Kreisel Phys. Rev. B. 82 2010 132102 132105
30. A.N. Chibisov Tech. Phys. 55 2010 1443 1446
31. Z.X. Yin, W.Y. Hua, Z. Min, Z. Na, G. Sai, and C. Qiong Chin. Phys. Lett. 28 2011 067101 067104
32. L.S. Cavalcante, M. Anicete-Santos, J.C. Sczancoski, L.G.P. Simões, M.R.M.C. Santos, J.A. Varela, P.S. Pizani, and E. Longo J. Phys. Chem. Solids 69 2008 1782 1789
33. L.S. Cavalcante, M.F.C. Gurgel, A.Z. Simões, E. Longo, J.A. Varela, M.R. Joya, and P.S. Pizani Appl. Phys. Lett. 90 2007 011901 011903
34. M. Anicete-Santos, L.S. Cavalcante, E. Orhan, E.C. Paris, L.G.P. Simões, M.R. Joya, I.L.V. Rosa, P.R. de Lucena, M.R.M.C. Santos, L.S. Santos-Júnior, P.S. Pizani, E.R. Leite, J.A. Varela, and E. Longo Chem. Phys. 316 2005 260 266
35. A.D. Becke J. Chem. Phys. 98 1993 5648 5652
36. C.T. Lee, W. Yang, and R.G. Parr Phys. Rev. B. 37 1988 785 789
37. M. Kakihana J. Sol-Gel Sci. Technol. 6 1996 7 55
38. B. Ravel, and M. Newville J. Sync. Radiat. 12 2005 537 541
39. A. Michalowicz J. Phys. IV 7 1997 235 236
40. S.S. Hasnain, Report on the International Workshops on Standards and Criteria in XAS, in Proceedings of the VIth International Conference on X-Ray Absorption Fine Structures, Ellis Horwood, New York, p. 752, 1991.
41. E.R. Camargo, E. Longo, E.R. Leite, and V.R. Mastelaro J. Solid State Chem. 177 2004 1994 2001
42. R. Dovesi, V.R. Saunders, C. Roetti, R. Orlando, C.M. Zicovich-Wilson, F. Pascale, B. Civalleri, K. Doll, N.M. Harrison, I.J. Bush, P.D. Arco, M. Llunell, CRYSTAL06 Users Manual, University of Torino, 2006.
43. F. Corà, M. Alfredsson, G. Mallia, D.S. Middlemiss, W. Mackrodt, R. Dovesi, and R. Orlando Structure and Bonding 2004 Springer-Verlag Berlin p. 113
44. H.J. Monkhorst, and J.C. Pack Phys. Rev. B 13 1976 5188 5192
45. 〈http://www.crystal.unito.it/Basis-SetsâŒ.
46. A. Kokalj, and J. Mol Graphics Modell 17 1999 176 179
47. F.A. Rabuffetti, and R.L. Brutchey Chem. Commun. 48 2012 1437 1439
48. K.P. Lopes, L.S. Cavalcante, A.Z. Simões, J.A. Varela, E. Longo, and E.R. Leite J. Alloys Compd. 468 2009 327 332
49. M. Mir, V.R. Mastelaro, P.P. Neves, A.C. Doriguetto, D. Garcia, M.H. Lente, J.A. Eiras, and Y.P. Mascarenhas Acta Crystallogr. B 63 2007 713 718
50. H.M. Rietveld J. Appl. Crystallogr. 2 1969 65 71
51. C.A. Larson, and R.B. Von Dreele Generalised Structure Analysis System 2001 Los Alamos National Laboratory Los Alamos, NM
52. H.H. Huang, H.H. Chiu, N.C. Wu, and M.C. Wang Metallur. Mater Trans. A 39 2008 3276 3282
53. L.B. McCusker, R.B. Von Dreele, D.E. Cox, D. Louërd, P. Scardie, and J. Appl. Crystallogr 32 1999 35 50
54. L.H. Oliveira, A.P. de Moura, T.M. Mazzo, M.A. Ramírez, L.S. Cavalcante, S.G. Antonio, W. Avansi, V.R. Mastelaro, E. Longo, and J.A. Varela Mater. Chem. Phys. 136 2012 130 139
55. H. Zhang, X. Pan, J. Liu, W. Qian, F. Wei, Y. Huang, and X. Bao Chem. Sus. Chem. 4 2011 975 980
56. A. Mesquita, A. Michalowicz, and V.R. Mastelaro J. Appl. Phys. 111 2012 104110 104116
57. R.V. Vedrinskii, V.L. Kraizman, A.A. Novakovich, P.V. Demekhin, and S.V. Urazhdin J. Phys. Condens. Matter 10 1998 9561 9580
58. F. Farges, G.E. Brown Jr., and J.J. Rehr Phys. Rev. B 56 1997 1809 1819
59. A.I. Frenkel, Y. Feldman, V. Lyahovitskaya, E. Wachtel, and I. Lubomirsky Phys. Rev. B 71 2005 024116 24121
60. V. Krayzman, I. Levin, J.C. Woicik, D. Yoder, and D.A. Fischer Phys. Rev. B. 74 2006 224104 224111
61. I. Levin, E. Cockayne, M.W. Lufaso, J.C. Woicik, and J.E. Maslar Chem. Mater. 18 2006 854 860
62. S. de Lazaro, J. Milanez, A.T. de Figueiredo, V.M. Longo, V.R. Mastelaro, F.S. De Vicente, A.C. Hernandes, J.A. Varela, and E. Longo Appl. Phys. Lett. 90 2007 111904 111906
63. L.S. Cavalcante, J.C. Sczancoski, J.W.M. Espinosa, V.R. Mastelaro, A. Michalowicz, P.S. Pizani, F.S. De Vicentec, M.S. Li, J.A. Varela, and E. Longo J. Alloys Compd. 471 2009 253 258
64. A.T. de Figueiredo, V.M. Longo, R.O. da Silva, V.R. Mastelaro, A. Mesquita, R.W.A. Franco, J.A. Varela, and E. Longo Chem. Phys. Lett. 544 2012 43 48
65. T. Badapanda, V. Senthil, S.K. Rout, L.S. Cavalcante, A.Z. Simões, T.P. Sinha, S. Panigrahi, M.M. de Jesus, E. Longo, and J.A. Varela Curr. Appl. Phys. 11 2011 1282 1293
66. P. Kubelka, and F. Munk-Aussig Z. Tech. Phys. 12 1931 593 601
67. A.E. Morales, E.S. Mora, and U. Pal Rev. Mex. Fis. S 53 2007 18 22
68. R.A. Smith Semiconductors 2nd ed. 1978 Cambridge University Press London
69. D.S.L. Pontes, L. Gracia, F.M. Pontes, A. Beltrán, J. Andrés, and E. Longo J. Mater. Chem. 22 2012 6587 6596
70. L.S. Cavalcante, M.F.C. Gurgel, E.C. Paris, A.Z. Simões, M.R. Joya, J.A. Varela, P.S. Pizani, and E. Longo Acta Mater. 55 2007 6416 6426
71. L. Dong, D.S. Stone, and R.S. Lakes J. Appl. Phys. 111 2012 084107 084116
72. M.L. Moreira, G.P. Mambrini, D.P. Volanti, E.R. Leite, M.O. Orlandi, P.S. Pizani, V.R. Mastelaro, C.O. Paiva-Santos, E. Longo, and J.A. Varela Chem. Mater. 20 2008 5381 5387
73. S. Lenjer, O.F. Schirmer, H. Hesse, and T.W. Kool Phys. Rev. B 66 2002 165106 165117
74. E.A.V. Ferri, T.M. Mazzo, V.M. Longo, E. Moraes, P.S. Pizani, M. Siu, Li, J.W.M. Espinosa, J.A. Varela, and E. Longo J. Phys. Chem. C 116 2012 15557 15567