Comparison of the defective pyrochlore and ilmenite polymorphs of AgSbO3 using GGA and hybrid DFT

Physical Review B - Condensed Matter and Materials Physics

Volumn 83, Issue 3, 2011, Pages

  Allen, Jeremy P ^a   Scanlon, David O ^a   Watson, Graeme W ^a  

^a TRINITY COLLEGE DUBLIN   (Ireland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 79551586925     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.83.035207     Document Type: Article

References (84)

1. A. Kudo and Y. Miseki, Chem. Soc. Rev. 0306-0012 10.1039/b800489g 38, 253 (2009).
2. D. Ravelli, D. Dondi, M. Fagnoni, and A. Albini, Chem. Soc. Rev. 0306-0012 10.1039/b714786b 38, 1999 (2009).
3. U. I. Gaya and A. H. Abdullah, J. Photochem. Photobiol., C 1389-5567 10.1016/j.jphotochemrev.2007.12.003 9, 1 (2008).
4. M. R. Hoffmann, S. T. Martin, W. Choi, and D. W. Bahnemann, Chem. Rev. CHREAY 0009-2665 10.1021/cr00033a004 95, 69 (1995).
5. A. Fujishima, X. Zhang, and D. A. Tryk, Int. J. Hydrogen Energy IJHEDX 0360-3199 10.1016/j.ijhydene.2006.09.009 32, 2664 (2007).
6. A. Fujishima and K. Honda, Nature (London) NATUAS 0028-0836 10.1038/238037a0 238, 37 (1972).
7. M. Ni, M. K. Leung, D. Y. Leung, and K. Sumathy, Renew. Sust. Energy Rev. NATUAS 1364-0321 10.1016/j.rser.2005.01.009 11, 401 (2007).
8. K. Pirkanniemi and M. Sillanp, Chemosphere CMSHAF 0045-6535 10.1016/S0045-6535(02)00168-6 48, 1047 (2002).
9. B. J. Morgan and G. W. Watson, Phys. Rev. B CMSHAF 1098-0121 10.1103/PhysRevB.80.233102 80, 233102 (2009).
10. R. Asahi, T. Morikawa, T. Ohwaki, K. Aoki, and Y. Taga, Science SCIEAS 0036-8075 10.1126/science.1061051 293, 269 (2001).
11. H. Irie, Y. Watanabe, and K. Hashimoto, Chem. Lett. CMLTAG 0366-7022 10.1246/cl.2003.772 32, 772 (2003).
12. R. Dholam, N. Patel, M. Adami, and A. Miotello, Int. J. Hydrogen Energy IJHEDX 0360-3199 10.1016/j.ijhydene.2009.05.011 34, 5337 (2009).
13. H. Yamashita, M. Harada, J. Misaka, M. Takeuchi, K. Ikeue, and M. Anpo, J. Photochem. Photobiol. A JPPCEJ 1010-6030 10.1016/S1010-6030(02)00051-5 148, 257 (2002).
14. G. Liu, L. Wang, H. G. Yang, H.-M. Cheng, and G. Q. Lu, J. Mater. Chem. JMACEP 0959-9428 10.1039/b909930a 20, 831 (2010).
15. M. D. Hernandez-Alonso, F. Fresno, S. Suarez, and J. M. Coronado, Energy Environ. Sci. JMACEP 1754-5692 10.1039/b907933e 2, 1231 (2009).
16. A. Walsh, Y. Yan, M. N. Huda, M. M. Al Jassim, and S. H. Wei, Chem. Mater. CMATEX 0897-4756 10.1021/cm802894z 21, 547 (2009).
17. A. Walsh, K. S. Ahn, S. Shet, M. N. Huda, T. G. Deutsch, H. L. Wang, J. A. Turner, S. H. Wei, Y. F. Yan, and M. M. Al Jassim, Energy Environ. Sci. CMATEX 1754-5692 10.1039/b822903a 2, 774 (2009).
18. A. Walsh, S.-H. Wei, Y. Yan, M. M. Al Jassim, J. A. Turner, M. Woodhouse, and B. A. Parkinson, Phys. Rev. B CMATEX 1098-0121 10.1103/PhysRevB.76.165119 76, 165119 (2007).
19. K. Ikarashi, J. Sato, H. Kobayashi, N. Saito, H. Nishiyama, and Y. Inoue, J. Phys. Chem. B JPCBFK 1520-6106 10.1021/jp020539e 106, 9048 (2002).
20. N. Arai, N. Saito, H. Nishiyama, Y. Inoue, K. Domen, and K. Sato, Chem. Lett. CMLTAG 0366-7022 10.1246/cl.2006.796 35, 796 (2006).
21. J. Singh and S. Uma, J. Phys. Chem. C 1932-7447 10.1021/jp901729v 113, 12483 (2009).
22. T. Kako, N. Kikugawa, and J. Ye, Catal. Today CATTEA 0920-5861 10.1016/j.cattod.2007.10.094 131, 197 (2008).
23. H. Mizoguchi, H. W. Eng, and P. M. Woodward, Inorg. Chem. INOCAJ 0020-1669 10.1021/ic034551c 43, 1667 (2004).
24. V. B. Nalbandyan, M. Avdeev, and A. A. Pospelov, Solid State Sci. SSSCFJ 1293-2558 10.1016/j.solidstatesciences.2006.05.017 8, 1430 (2006).
25. T. Kako and J. Ye, J. Mol. Catal. A JMCCF2 1381-1169 10.1016/j.molcata. 2010.01.007 320, 79 (2010).
26. W. Erbs, J. Desilvestro, E. Borgarello, and M. Grätzel, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j150662a028 88, 4001 (1984).
27. B. Ohtani, R. M. Bowman, D. P. Colombo, H. Kominami, H. Noguchi, and K. Uosaki, Chem. Lett. CMLTAG 0366-7022 10.1246/cl.1998.579 27, 579 (1998).
28. H. Kato, H. Kobayashi, and A. Kudo, J. Phys. Chem. B JPCBFK 1520-6106 10.1021/jp025974n 106, 12441 (2002).
29. W. L. Wang, G. Q. Li, N. Yang, and W. F. Zhang, Mater. Chem. Phys. MCHPDR 0254-0584 10.1016/j.matchemphys.2010.04.023 123, 322 (2010).
30. H. Wiggers, U. Simon, and G. Schön, Solid State Ion. SSIOD3 0167-2738 10.1016/S0167-2738(97)00518-3 107, 111 (1998).
31. S. Nishiyama, A. Ichikawa, and T. Hattori, J. Ceram. Soc. Jpn. JCSJEW 0914-5400 10.2109/jcersj.112.298 5, 298 (2004).
32. H.-Y. Sang and H.-F. Li, J. Alloys Compd. JALCEU 0925-8388 10.1016/j.jallcom.2009.12.190 493, 678 (2010).
33. H. Hosono, M. Yasukawa, and H. Kawazoe, J. Non-Cryst. Solids JNCSBJ 0022-3093 10.1016/0022-3093(96)00367-5 203, 334 (1996).
34. M. Yasukawa, H. Hosono, N. Ueda, and H. Kawazoe, Solid State Commun. SSCOA4 0038-1098 10.1016/0038-1098(95)00201-4 95, 399 (1995).
35. J. P. Allen, D. O. Scanlon, and G. W. Watson, Phys. Rev. B SSCOA4 1098-0121 10.1103/PhysRevB.81.161103 81, 161103 (2010).
36. C. Franchini, G. Kresse, and R. Podloucky, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.102.256402 102, 256402 (2009).
37. D. O. Scanlon, B. J. Morgan, G. W. Watson, and A. Walsh, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.103.096405 103, 096405 (2009).
38. D. O. Scanlon and G. W. Watson, Chem. Mater. CMATEX 0897-4756 10.1021/cm902260b 21, 5435 (2009).
39. G. Kresse and J. Hafner, Phys. Rev. B CMATEX 1098-0121 10.1103/PhysRevB.49.14251 49, 14251 (1994).
40. G. Kresse and J. Furthmüller, Phys. Rev. B CMATEX 1098-0121 10.1103/PhysRevB.54.11169 54, 11169 (1996).
41. P. E. Blöchl, Phys. Rev. B CMATEX 1098-0121 10.1103/PhysRevB.50. 17953 50, 17953 (1994).
42. G. Kresse and D. Joubert, Phys. Rev. B CMATEX 1098-0121 10.1103/PhysRevB.59.1758 59, 1758 (1999).
43. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
44. S. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1564060 118, 8207 (2003).
45. A. V. Krukau, O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2404663 125 224106 (2006).
46. D. O. Scanlon, A. Walsh, and G. W. Watson, Chem. Mater. CMATEX 0897-4756 10.1021/cm9015113 21, 4568 (2009).
47. A. Stroppa and G. Kresse, New J. Phys. NJOPFM 1367-2630 10.1088/1367-2630/10/6/063020 10, 063020 (2008).
48. A. Stroppa and G. Kresse, Phys. Rev. B NJOPFM 1098-0121 10.1103/PhysRevB.79.201201 79, 201201 (R) (2009).
49. A. Stroppa and S. Picozzi, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b927508h 12, 5405 (2010).
50. A. Stroppa, K. Termentzidis, J. Paier, G. Kresse, and J. Hafner, Phys. Rev. B PPCPFQ 1098-0121 10.1103/PhysRevB.76.195440 76, 195440 (2007).
51. G. Giovannetti, S. Kumar, A. Stroppa, J. van den Brink, and S. Picozzi, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.103.266401 103, 266401 (2009).
52. M. Marsman, J. Paier, A. Stroppa, and G. Kresse, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/20/6/064201 20, 064201 (2008).
53. J. Heyd and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1760074 121, 1187 (2004).
54. J. Heyd, J. E. Peralta, G. E. Scuseria, and R. L. Martin, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2085170 123, 174101 (2005).
55. J. L. F. Da Silva, M. V. Ganduglia-Pirovano, J. Sauer, V. Bayer, and G. Kresse, Phys. Rev. B JCPSA6 1098-0121 10.1103/PhysRevB.75.045121 75, 045121 (2007).
56. A. Walsh, J. L. F. Da Silva, Y. Yan, M. M. Al Jassim, and S. H. Wei, Phys. Rev. B JCPSA6 1098-0121 10.1103/PhysRevB.79.073105 79, 073105 (2009).
57. S. Chen, Z. G. Gong, A. Walsh, and S. H. Wei, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.3074499 94, 041903 (2009).
58. J. Paier, R. Asahi, A. Nagoya, and G. Kresse, Phys. Rev. B APPLAB 1098-0121 10.1103/PhysRevB.79.115126 79, 115126 (2009).
59. I. D. Prodan, G. E. Scuseria, and R. L. Martin, Phys. Rev. B APPLAB 1098-0121 10.1103/PhysRevB.73.045104 73, 045104 (2006).
60. J. E. Peralta, J. Heyd, G. E. Scuseria, and R. L. Martin, Phys. Rev. B APPLAB 1098-0121 10.1103/PhysRevB.74.073101 74, 073101 (2006).
61. B. G. Janesko, T. M. Henderson, and G. E. Scuseria, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b812838c 11, 443 (2009).
62. D. O. Scanlon and G. W. Watson, J. Phys. Chem. Lett. 1948-7185 10.1021/jz1011725 1, 3195 (2010).
63. D. O. Scanlon and G. W. Watson, J. Phys. Chem. Lett. PPCPFQ 1948-7185 10.1021/jz100962n 1, 2582 (2010).
64. F. D. Murnaghan, Proc. Nat. Acad. Sci. USA PNASA6 0027-8424 10.1073/pnas.30.9.244 30, 244 (1944).
65. M. Gajdos, K. Hummer, G. Kresse, J. Furthmuller, and F. Bechstedt, Phys. Rev. B PNASA6 1098-0121 10.1103/PhysRevB.73.045112 73, 045112 (2006).
66. B. Adolph, J. Furthmuller, and F. Bechstedt, Phys. Rev. B PNASA6 1098-0121 10.1103/PhysRevB.63.125108 63, 125108 (2001).
67. L. E. Ramos, J. Paier, G. Kresse, and F. Bechstedt, Phys. Rev. B PNASA6 1098-0121 10.1103/PhysRevB.78.195423 78, 195423 (2008).
68. J. Paier, M. Marsman, and G. Kresse, Phys. Rev. B PNASA6 1098-0121 10.1103/PhysRevB.78.121201 78, 121201 (2008).
69. X. Nie, S. H. Wei, and S. B. Zhang, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.88.066405 88, 066405 (2002).
70. K. Momma and F. Izumi, J. Appl. Crystallogr. JACGAR 0021-8898 10.1107/S0021889808012016 41, 653 (2008).
71. H. Mizoguchi, P. M. Woodward, S.-H. Byeon, and J. B. Parise, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja038365h 126, 3175 (2004).
72. A. W. Sleight, Mater. Res. Bull. MRBUAC 0025-5408 10.1016/0025-5408(69) 90094-4 4, 377 (1969).
73. C. J. Bradley and A. P. Cracknell, Mathematical Theory of Symmetry in Solids (Oxford University Press, Oxford, 1972).
74. G. W. Watson and S. C. Parker, J. Phys. Chem. B JPCBFK 1520-6106 10.1021/jp9841337 103, 1258 (1999).
75. G. W. Watson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1331102 114, 758 (2001).
76. D. O. Scanlon, A. Walsh, B. J. Morgan, and G. W. Watson, J. Phys. Chem. C JCPSA6 1932-7447 10.1021/jp711334f 112, 9903 (2008).
77. D. O. Scanlon, G. W. Watson, D. J. Payne, G. R. Atkinson, R. G. Egdell, and D. S. L. Law, J. Phys. Chem. C JCPSA6 1932-7447 10.1021/jp9093172 114, 4636 (2010).
78. K. G. Godinho, J. J. Carey, B. J. Morgan, D. O. Scanlon, and G. W. Watson, J. Mater. Chem. JMACEP 0959-9428 10.1039/b921061j 20, 1086 (2010).
79. A. Walsh, J. L. F. Da Silva, S. H. Wei, C. Korber, A. Klein, L. F. J. Piper, A. DeMasi, K. E. Smith, G. Panaccione, P. Torelli, D. J. Payne, A. Bourlange, and R. G. Egdell, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.100.167402 100, 167402 (2008).
80. J. P. Dahl and A. C. Switendick, J. Phys. Chem. Solids JPCSAW 0022-3697 10.1016/0022-3697(66)90064-3 27, 931 (1966).
81. D. Segev and S. H. Wei, Phys. Rev. B JPCSAW 1098-0121 10.1103/PhysRevB.71.125129 71, 125129 (2005).
82. D. O. Scanlon, K. G. Godinho, B. J. Morgan, and G. W. Watson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3290815 132, 024707 (2010).
83. A. Walsh, J. L. F. Da Silva, and S. H. Wei, Phys. Rev. B JCPSA6 1098-0121 10.1103/PhysRevB.78.075211 78, 075211 (2008).
84. J. W. Hodby, T. E. Jenkins, C. Schwab, H. Tamura, and D. Trivich, J. Phys. C JPSOAW 0022-3719 10.1088/0022-3719/9/8/014 9, 1429 (1976).