Structural and optoelectronic properties, and infrared spectrum of cubic BaSnO 3 from first principles calculations

Journal of Applied Physics

Volumn 112, Issue 4, 2012, Pages

  Moreira, E ^a   Henriques, J M ^b   Azevedo, D L ^c   Caetano, E W S ^d   Freire, V N ^e   Fulco, U L ^a   Albuquerque, E L ^a  

^a FEDERAL UNIVERSITY OF RIO GRANDE DO NORTE   (Brazil)

^b FEDERAL UNIVERSITY OF CAMPINA GRANDE   (Brazil)

^c FEDERAL UNIVERSITY OF MARANHÃO   (Brazil)

^d INSTITUTO FEDERAL DE EDUCAÇÃO   (Brazil)

^e FEDERAL UNIVERSITY OF CEARÁ   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

CONDUCTION-BAND MINIMUM; DENSITY OF STATE; DIELECTRIC FUNCTIONS; EFFECTIVE MASS; ELECTRONIC BAND STRUCTURE; ELECTRONS AND HOLES; FIRST-PRINCIPLES CALCULATION; GENERALIZED GRADIENT APPROXIMATIONS; INDIRECT BAND GAP; INFRARED SPECTRUM; LOCAL DENSITY; OPTICAL PERMITTIVITY; OPTOELECTRONIC PROPERTIES; POLARIZABILITIES; STANNATES; VALENCE-BAND MAXIMUMS; VIBRATIONAL NORMAL MODES;

ENERGY GAP; SPECTROSCOPY;

DENSITY FUNCTIONAL THEORY;

EID: 84865837114     PISSN: 00218979     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4745873     Document Type: Article

References (73)

1. K. Balamurugan, N. H. Kumar, B. Ramachandran, M. S. Ramachandra Rao, J. A. Chelvane, and P. N. Santhosh, Solid State Commun. 149, 884 (2009). 10.1016/j.ssc.2009.02.037
2. J. Cerdà, J. Arbiol, G. Dezanneau, R. Daz, and J. R. Morante, Sens. Actuators, B 84, 21 (2002). 10.1016/S0925-4005(02)00005-9
3. W. Lu, S. Jiang, D. Zhou, and S. Gong, Sens. Actuators, B 80, 35 (2000). 10.1016/S0924-4247(99)00291-5
4. X. Y. Wie and X. Yao, Mater. Sci. Eng., B 137, 184 (2007). 10.1016/j.mseb.2006.11.012
5. W. F. Zhang, J. Tang, and J. Ye, Chem. Phys. Lett. 418, 174 (2006). 10.1016/j.cplett.2005.10.122
6. B. Bellal, B. Hadjarab, A. Bouguelia, and M. Trari, Theor. Exp. Chem. 45, 172 (2009). 10.1007/s11237-009-9080-y
7. N. Al-Dahoudi, H. Bisht, C. Göbbert, T. Krajewski, and M. A. Aegerter, Thin Solid Films 392, 299 (2001). 10.1016/S0040-6090(01)01047-1
8. H. Mizoguchi, H. W. Eng, and P. M. Woodward, Inorg. Chem. 43, 1667 (2004). 10.1021/ic034551c
9. J. M. Henriques, E. W. S. Caetano, V. N. Freire, J. A. P. da Costa, and E. L. Albuquerque, J. Phys.: Condens. Matter 19, 106214 (2007). 10.1088/0953-8984/19/10/106214
10. C. A. Barboza, J. M. Henriques, E. L. Albuquerque, E. W. S. Caetano, V. N. Freire, and J. A. P. da Costa, Chem. Phys. Lett. 480, 273 (2009). 10.1016/j.cplett.2009.09.035
11. P. D. Sesion, Jr., J. M. Henriques, C. A. Barboza, E. L. Albuquerque, V. N. Freire, and E. W. S. Caetano, J. Phys.: Condens. Matter 22, 435801 (2010). 10.1088/0953-8984/22/43/435801
12. E. Moreira, J. M. Henriques, D. L. Azevedo, E. W. S. Caetano, V. N. Freire, and E. L. Albuquerque, J. Solid State Chem. 184, 921 (2011). 10.1016/j.jssc.2011.02.009
13. E. Moreira, J. M. Henriques, D. L. Azevedo, E. W. S. Caetano, V. N. Freire, and E. L. Albuquerque, J. Solid State Chem. 187, 186 (2012).
14. M. D. Segall, P. L. D. Lindan, M. J. Probert, C. J. Pickard, P. J. Hasnip, S. J. Clark, and M. C. Payne, J. Phys.: Condens. Matter 14, 2717 (2002). 10.1088/0953-8984/14/11/301
15. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980). 10.1103/PhysRevLett.45.566
16. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981). 10.1103/PhysRevB.23.5048
17. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
18. J. S. Lin, A. Qteish, M. C. Payne, and V. Heine, Phys. Rev. B 47, 4174 (1993). 10.1103/PhysRevB.47.4174
19. A. M. Rappe, K. M. Rabe, E. Kaxiras, and J. D. Joannopoulos, Phys. Rev. B 41, 1227 (1990). 10.1103/PhysRevB.41.1227
20. T. Maekawa, K. Kurosaki, and S. Yamanaka, J. Alloys Compd. 416, 214 (2006). 10.1016/j.jallcom.2005.08.032
21. J. Cerdà, J. Arbiol, R. Daz, G. Dezanneau, and J. R. Morante, Mater. Lett. 56, 131 (2002). 10.1016/S0167-577X(02)00428-7
22. M. G. Smith, J. B. Goodenough, A. Manthiram, R. D. Taylor, W. Peng, and C. W. Kimbal, J. Solid State Chem. 98, 181 (1992). 10.1016/0022-4596(92)90084-9
23. I. Hamberg and C. G. Granqvist, J. Appl. Phys. 60, R123 (1986). 10.1063/1.337534
24. T. Minami, Semicond. Sci. Technol. 20, S35 (2005). 10.1088/0268-1242/20/ 4/004
25. Y. Furubayashi, T. Hitosugi, Y. Yamamoto, K. Inaba, G. Kinoda, Y. Hirose, T. Shimada, and T. Hasegawa, Appl. Phys. Lett. 86, 252101 (2005). 10.1063/1.1949728
26. J. Cui, A. Wang, N. L. Edleman, J. Ni, P. Lee, N. R. Armstrong, and T. J. Marks, Adv. Mater. 13, 1476 (2001). 10.1002/1521-4095(200110)13:19<1476:: AID-ADMA1476>3.0.CO;2-Y
27. H. Kim, C. M. Gilmore, J. S. Horwitz, A. Piqué, H. Murata, G. P. Kushto, R. Schlaf, Z. H. Kafafi, and D. B. Chrisey, Appl. Phys. Lett. 76, 259 (2000). 10.1063/1.125740
28. X. Jiang, F. L. Wong, M. K. Fung, and S. T. Lee, Appl. Phys. Lett. 83, 1875 (2003). 10.1063/1.1605805
29. H. Mizoguchi, P. M. Woodward, C.-H. Park, and D. A. Keszler, J. Am. Chem. Soc. 126, 9796 (2004). 10.1021/ja048866i
30. R. Vivekanandan and T. R. N. Knutty, Ceram. Int. 14, 207 (1988). 10.1016/0272-8842(88)90023-5
31. U. Lampe, J. Gerblinger, and H. Meixner, Sens. Actuators, B 24/25, 657 (1995). 10.1016/0925-4005(95)85145-3
32. T. Ishihara, K. Kometani, Y. Mizuhara, and Y. Takita, Chem. Lett. 20, 1711 (1991). 10.1246/cl.1991.1711
33. U. Lampe, J. Gerblinger, and H. Meixner, Sens. Actuators, B 26/27, 97 (1995). 10.1016/0925-4005(94)01565-Y
34. É. Bévillon, A. Chesnaud, Y. Wang, G. Dezanneau, and G. Geneste, J. Phys.: Condens. Matter 20, 145217 (2008). 10.1088/0953-8984/20/14/ 145217
35. A. Kumar, B. P. Singh, R. N. P. Choudhary, and A. K. Thakur, J. Alloys Compd. 394, 292 (2005). 10.1016/j.jallcom.2004.11.012
36. A. S. Deepa, S. Vidya, P. C. Manu, S. Solomon, A. John, and J. K. Thomas, J. Alloys Compd. 509, 1830 (2011). 10.1016/j.jallcom.2010.10.056
37. B. Ostrick, M. Fleischer, U. Lampe, and H. Meixner, Sens. Actuators, B 44, 601 (1997). 10.1016/S0925-4005(97)00141-X
38. M. D. Aguas, L. Morris, and I. P. Parkin, J. Mater. Sci. 37, 375 (2002). 10.1023/A:1013668716304
39. T. R. N. Kutty and R. Vivekanadan, Mater. Res. Bull. 22, 1457 (1987). 10.1016/0025-5408(87)90210-8
40. A. I. Savoskina, Y. G. Goroschenko, and L. Y. Selivanova, Neorg. Mater. 20, 472 (1984).
41. J. C. Farfán, J. A. Rodríguez, F. Fajardo, E. V. López, D. A. L. Téllez, and J. Roa-Rojas, Physica B 404, 2720 (2009). 10.1016/j.physb.2009.06.126
42. P. Blaha, K. Schwarz, and J. Luitz, Improved and updated UNIX version of the original copyrighted WIEN code, WIEN97 (Vienna University of Technology, 1997).
43. X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, and D. C. Allan, Comput. Mater. Sci. 25, 478 (2002). 10.1016/S0927-0256(02)00325-7
44. P. H. Borse, J. S. Lee, and H. G. Kim, J. Appl. Phys. 100, 124915 (2006). 10.1063/1.2401040
45. D. J. Singh, D. A. Papaconstantopoulos, J. P. Julien, and F. Cyrot-Lackmann, Phys. Rev. B 44, 9519 (1991). 10.1103/PhysRevB.44.9519
46. O. K. Andersen, Phys. Rev. B 12, 3060 (1975). 10.1103/PhysRevB.12.3060
47. D. R. Hamann, Phys. Rev. Lett. 42, 662 (1979). 10.1103/PhysRevLett.42.662
48. E. Wimmer, H. Krakauer, M. Weinert, and A. J. Freeman, Phys. Rev. B 24, 864 (1981). 10.1103/PhysRevB.24.864
49. L. F. Mattheiss, J. H. Wood, and A. C. Switendick, Methods Comput. Phys. 8, 63 (1968).
50. M. Licheron, G. Jouan, and E. Husson, J. Eur. Ceram. Soc. 17, 1453 (1997). 10.1016/S0955-2219(97)00002-2
51. See http://www.cryst.ehu.es for Bilbao Crystallographic Server.
52. E. H. Mountstevens, J. P. Attfield, and S. A. T. Redfern, J. Phys.: Condens. Matter 15, 8315 (2003). 10.1088/0953-8984/15/49/010
53. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964). 10.1103/PhysRev.136.B864
54. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). 10.1103/PhysRev.140.A1133
55. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980). 10.1103/PhysRevLett.45.566
56. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992). 10.1103/PhysRevB.46. 6671
57. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990). 10.1103/PhysRevB.41.7892
58. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976). 10.1103/PhysRevB.13.5188
59. B. G. Pfrommer, M. Cote, S. G. Louie, and M. L. Cohen, J. Comput. Phys. 131, 133 (1997). 10.1006/jcph.1996.5612
60. S. K. Medeiros, E. L. Albuquerque, F. F. Maia, Jr., E. W. S. Caetano, and V. N. Freire, Chem. Phys. Lett. 435, 59 (2007). 10.1016/j.cplett.2006.12.051
61. J. M. Henriques, E. W. S. Caetano, V. N. Freire, J. A. P. da Costa, and E. L. Albuquerque, Chem. Phys. Lett. 427, 113 (2006). 10.1016/j.cplett.2006.05. 106
62. C. A. Barboza, J. M. Henriques, E. L. Albuquerque, V. N. Freire, J. A. P. da Costa, and E. W. S. Caetano, J. Phys. D: Appl. Phys. 42, 155406 (2009). 10.1088/0022-3727/42/15/155406
63. X. Gonze, Phys. Rev. B 55, 10337 (1997). 10.1103/PhysRevB.55.10337
64. N. Zhang, Z.-C. Zhang, and J.-G. Zhou, J. Sol-Gel Sci. Technol. 58, 355 (2011). 10.1007/s10971-011-2400-4
65. P. S. Beurmann, V. Thangadurai, and W. Weppner, J. Solid State Chem. 174, 392 (2003). 10.1016/S0022-4596(03)00258-5
66. A. Bouhemadou and K. Haddadi, Solid State Sci. 12, 630 (2010). 10.1016/j.solidstatesciences.2010.01.020
67. J. P. Perdew and M. Levy, Phys. Rev. Lett. 51, 1884 (1983). 10.1103/PhysRevLett.51.1884
68. U. Schönberger and F. Aryasetiawan, Phys. Rev. B 52, 8788 (1995). 10.1103/PhysRevB.52.8788
69. R. W. Godby, M. Schlüter, and L. J. Sham, Phys. Rev. B 37, 10159 (1988). 10.1103/PhysRevB.37.10159
70. Z. H. Levine and D. C. Allan, Phys. Rev. B 43, 4187 (1991). 10.1103/PhysRevB.43.4187
71. S. Q. Wang and H. Q. Ye, J. Phys.: Condens. Matter 15, L197 (2003). 10.1088/0953-8984/15/12/102
72. S. Baroni, S. de Gironcoli, A. dal Corso, and P. Giannozzi, Rev. Mod. Phys. 73, 515 (2001). 10.1103/RevModPhys.73.515
73. M. Babiker, D. R. Tilley, and E. L. Albuquerque, J. Phys. C 18, 1285 (1985). 10.1088/0022-3719/18/6/022