Electronic and optical properties of aluminium-doped anatase and rutile TiO2 from ab initio calculations

Physical Review B - Condensed Matter and Materials Physics

Volumn 81, Issue 7, 2010, Pages

  Shirley, Raphael ^a   Kraft, Markus ^a   Inderwildi, Oliver R ^b  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b UNIVERSITY OF OXFORD   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77954853535     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.81.075111     Document Type: Article

References (68)

1. J. Emsley, Molecules at an Exhibition (Oxford University Press, New York, 1999).
2. R. A. Gonzalez, C. D. Musick, and J. N. Tilton, U.S. Patent No. 5508015 (1996).
3. J. C. Deberry, M. Robinson, M. Pomponi, A. J. Beach, Y. Xiong, and K. Akhtar, U.S. Patent No. 6387347 (2002).
4. R. H. West, M. S. Celnik, O. R. Inderwildi, M. Kraft, G. J. O. Beran, and W. H. Green, Ind. Eng. Chem. Res. 46, 6147 (2007). 10.1021/ie0706414
5. R. H. West, R. A. Shirley, M. Kraft, C. F. Goldsmith, and W. H. Green, Combust. Flame 156, 1764 (2009). 10.1016/j.combustflame.2009.04.011
6. R. D. Shannon and J. A. Pask, J. Am. Ceram. Soc. 48, 391 (1965). 10.1111/j.1151-2916.1965.tb14774.x
7. R. Rodríguez-Talavera, S. Vargas, R. Arroyo-Murillo, R. Montiel-Campos, and E. Haro-Poniatowski, J. Mater. Res. 12, 439 (1997). 10.1557/JMR.1997.0065
8. M. K. Akhtar, S. E. Pratsinis, and S. V. R. Mastrangelo, J. Mater. Res. 9, 1241 (1994). 10.1557/JMR.1994.1241
9. S. Vemury and S. E. Pratsinis, J. Am. Ceram. Soc. 78, 2984 (1995). 10.1111/j.1151-2916.1995.tb09074.x
10. R. Shirley, Y. Liu, T. S. Totton, R. H. West, and M. Kraft, J. Phys. Chem. A 113, 13790 (2009). 10.1021/jp905244w
11. M. Steveson, T. Bredow, and A. R. Gerson, Phys. Chem. Chem. Phys. 4, 358 (2002). 10.1039/b108530c
12. M. M. Islam, T. Bredow, and A. Gerson, Phys. Rev. B 76, 045217 (2007). 10.1103/PhysRevB.76.045217
13. L. D. Finkelstein, E. I. Zabolotzky, M. A. Korotin, S. N. Shamin, S. M. Butorin, E. Z. Kurmaev, and J. Nordgren, X-Ray Spectrom. 31, 414 (2002). 10.1002/xrs.596
14. W. Göpel, J. A. Anderson, D. Frankel, M. Jaehnig, K. Phillips, J. A. Schäfer, and G. Rocker, Surf. Sci. 139, 333 (1984). 10.1016/0039-6028(84) 90054-2
15. N. Vast, L. Reining, V. Olevano, P. Schattschneider, and B. Jouffrey, Phys. Rev. Lett. 88, 037601 (2002). 10.1103/PhysRevLett.88.037601
16. M. H. Mohamed, H. R. Sadeghi, and V. E. Henrich, Phys. Rev. B 37, 8417 (1988). 10.1103/PhysRevB.37.8417
17. L. A. Grunes, R. D. Leapman, C. N. Wilker, R. Hoffmann, and A. B. Kunz, Phys. Rev. B 25, 7157 (1982). 10.1103/PhysRevB.25.7157
18. F. M. F. de Groot, M. Grioni, J. C. Fuggle, J. Ghijsen, G. A. Sawatzky, and H. Petersen, Phys. Rev. B 40, 5715 (1989). 10.1103/PhysRevB.40.5715
19. G. van der Laan, Phys. Rev. B 41, 12366 (1990). 10.1103/PhysRevB.41.12366
20. L. A. Grunes, Phys. Rev. B 27, 2111 (1983). 10.1103/PhysRevB.27.2111
21. L. D. Finkelstein, E. Z. Kurmaev, M. A. Korotin, A. Moewes, B. Schneider, S. M. Butorin, J-H. Guo, J. Nordgren, D. Hartmann, M. Neumann, and D. L. Ederer, Phys. Rev. B 60, 2212 (1999). 10.1103/PhysRevB.60.2212
22. J. C. Woicik, E. J. Nelson, L. Kronik, M. Jain, J. R. Chelikowsky, D. Heskett, L. E. Berman, and G. S. Herman, Phys. Rev. Lett. 89, 077401 (2002). 10.1103/PhysRevLett.89.077401
23. P. Kowalczyk, F. R. McFeely, L. Ley, V. T. Gritsyna, and D. A. Shirley, Solid State Commun. 23, 161 (1977). 10.1016/0038-1098(77)90101-6
24. H. Mathieu, J. Pascual, and J. Camassel, Phys. Rev. B 18, 6920 (1978). 10.1103/PhysRevB.18.6920
25. R. H. Tait and R. V. Kasowski, Phys. Rev. B 20, 5178 (1979). 10.1103/PhysRevB.20.5178
26. A. Amtout and R. Leonelli, Phys. Rev. B 51, 6842 (1995). 10.1103/PhysRevB.51.6842
27. U. Diebold, Surf. Sci. Rep. 48, 53 (2003). 10.1016/S0167-5729(02)00100-0
28. S. B. Sinnott, R. F. Wood, and S. J. Pennycook, Phys. Rev. B 61, 15645 (2000). 10.1103/PhysRevB.61.15645
29. K. M. Glassford and J. R. Chelikowsky, Phys. Rev. B 46, 1284 (1992). 10.1103/PhysRevB.46.1284
30. K. M. Glassford, N. Troulier, J. L. Martins, and J. R. Chelikowsky, Solid State Commun. 76, 635 (1990). 10.1016/0038-1098(90)90105-K
31. D. C. Allan and M. P. Teter, J. Am. Ceram. Soc. 73, 3247 (1990). 10.1111/j.1151-2916.1990.tb06445.x
32. C. Lee, P. Ghosez, and X. Gonze, Phys. Rev. B 50, 13379 (1994). 10.1103/PhysRevB.50.13379
33. E. Cho, S. Han, H.-S. Ahn, K.-R. Lee, S. K. Kim, and C. S. Hwang, Phys. Rev. B 73, 193202 (2006). 10.1103/PhysRevB.73.193202
34. B. Silvi, N. Fourati, R. Nada, and C. R. A. Catlow, J. Phys. Chem. Solids 52, 1005 (1991). 10.1016/0022-3697(91)90029-Y
35. N. I. Medvedeva, V. P. Zhukov, M. Ya. Khodos, and V. A. Gubanov, Phys. Status Solidi B 160, 517 (1990). 10.1002/pssb.2221600213
36. M. A. Khan, A. Kotani, and J. C. Parlebas, J. Phys.: Condens. Matter 3, 1763 (1991). 10.1088/0953-8984/3/12/007
37. B. Poumellec, P. J. Durham, and G. Y. Guo, J. Phys.: Condens. Matter 3, 8195 (1991). 10.1088/0953-8984/3/42/014
38. P. K. Schelling, N. Yu, and J. W. Halley, Phys. Rev. B 58, 1279 (1998). 10.1103/PhysRevB.58.1279
39. S. Munnix and M. Schmeits, Phys. Rev. B 30, 2202 (1984). 10.1103/PhysRevB.30.2202
40. N. Daude, C. Gout, and C. Jouanin, Phys. Rev. B 15, 3229 (1977). 10.1103/PhysRevB.15.3229
41. S. Clark, M. Segall, C. Pickard, P. Hasnip, M. Probert, K. Refson, and M. Payne, Z. Kristallogr. 220, 567 (2005). 10.1524/zkri.220.5.567.65075
42. L. Liborio and N. Harrison, Phys. Rev. B 77, 104104 (2008). 10.1103/PhysRevB.77.104104
43. O. Inderwildi and M. Kraft, ChemPhysChem. 8, 444 (2007). 10.1002/cphc.200600653
44. M. Long, W. Cai, Z. Wang, and G. Liu, Chem. Phys. Lett. 420, 71 (2006). 10.1016/j.cplett.2005.12.036
45. S. Matsushima, K. Takehara, H. Yamane, K. Yamada, H. Nakamura, M. Arai, and K. Kobayashi, J. Phys. Chem. Solids 68, 206 (2007). 10.1016/j.jpcs.2006.10. 011
46. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
47. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990). 10.1103/PhysRevB.41.7892
48. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976). 10.1103/PhysRevB.13.5188
49. CRC Handbook of Chemistry and Physics, 77th ed., edited by, David R. Lide, (CRC, Boca Raton, 1997).
50. A. Fahmi, C. Minot, B. Silvi, and M. Causá, Phys. Rev. B 47, 11717 (1993). 10.1103/PhysRevB.47.11717
51. S. D. Mo and W. Y. Ching, Phys. Rev. B 51, 13023 (1995). 10.1103/PhysRevB.51.13023
52. R. W. G. Wyckoff, Crystal Structures (Interscience, New York, 1963), Vol. 1.
53. NIST Chemistry WebBook, NIST Standard Reference Database No. 69, edited by, P. J. Linstrom, and, W. G. Mallard, (National Institute of Standards and Technology, Gaithersburg, MD, 2005), p. 20899
54. http://webbook.nist.gov
55. H. Tang, H. Berger, P. E. Schmid, F. Lévy, and G. Burri, Solid State Commun. 87, 847 (1993). 10.1016/0038-1098(93)90427-O
56. N. Govind, M. Petersen, G. Fitzgerald, D. King-Smith, and J. Andzelm, Proceedings of the Symposium on Software Development for Process and Materials Design
57. N. Govind, M. Petersen, G. Fitzgerald, D. King-Smith, and J. Andzelm, [Comput. Mater. Sci. 28, 250 (2003)]. 10.1016/S0927-0256(03)00111-3
58. J. F. Stebbins, I. Farnan, and U. Klabunde, J. Am. Ceram. Soc. 72, 2198 (1989). 10.1111/j.1151-2916.1989.tb06060.x
59. A. Seidl, A. Görling, P. Vogl, J. A. Majewski, and M. Levy, Phys. Rev. B 53, 3764 (1996). 10.1103/PhysRevB.53.3764
60. E. Finazzi, C. Di Valentin, and G. Pacchioni, J. Phys. Chem. C 113, 220 (2009). 10.1021/jp8072238
61. V. I. Anisimov, F. Aryasetiawan, and A. I. Lichtenstein, J. Phys.: Condens. Matter 9, 767 (1997). 10.1088/0953-8984/9/4/002
62. M. Cococcioni and S. de Gironcoli, Phys Rev. B 71, 035105 (2005). 10.1103/PhysRevB.71.035105
63. V. Perebeinos and T. Vogt, Phys. Rev. B 69, 115102 (2004). 10.1103/PhysRevB.69.115102
64. C. R. Bradley and A. P. Cracknell, The Mathematical Theory of Symmetry in Solids (Oxford, New York, 1972).
65. C. Qiang and C. Hong-Hong, Chin. Phys. 13, 2121 (2004). 10.1088/1009-1963/13/12/025
66. See supplementary material at http://link.aps.org/supplemental/10.1103/ PhysRevB.81.075111 for precise geometries and energies for all the models presented here.
67. K. Iijima, M. Goto, S. Enomoto, H. Kunugita, K. Ema, M. Tsukamoto, N. Ichikawa, and H. Sakama, Proceedings of the 16th International Conference on Dynamical Processes in Excited States of Solids
68. K. Iijima, M. Goto, S. Enomoto, H. Kunugita, K. Ema, M. Tsukamoto, N. Ichikawa, and H. Sakama, [J. Lumin. 128, 911 (2008)]. 10.1016/j.jlumin.2007.11. 071