Density functional theory analysis of the structural and electronic properties of TiO2 rutile and anatase polytypes: Performances of different exchange-correlation functionals

Journal of Chemical Physics

Volumn 126, Issue 15, 2007, Pages

  Labat, Frédéric ^a   Baranek, Philippe ^b   Domain, Christophe ^b   Minot, Christian ^c   Adamo, Carlo ^a  

^a PSL RESEARCH UNIVERSITY   (France)

^b EDF R AND D   (France)

^c LABORATOIRE DE CHIMIE THÉORIQUE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

BAND STRUCTURE; BINDING ENERGY; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; HAMILTONIANS; PARTIAL DIFFERENTIAL EQUATIONS; POLYMORPHISM;

CORRELATION FUNCTIONALS; PLANE WAVES; POLYTYPES; RUTILE;

TITANIUM DIOXIDE;

EID: 34247401748     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2717168     Document Type: Article

References (88)

1. J. M. Wu and C. J. Chen, J. Am. Ceram. Soc. 73, 420 (1990).
2. G. L. Griffin and K. L. Siefering, J. Electrochem. Soc. 137, 1206 (1990).
3. O. K. Varghese and C. A. Grimes, J. Nanosci. Nanotechnol. 3, 277 (2003).
4. A. Sclafani, L. Palmisano, and E. Davi, J. Photochem. Photobiol., A 56, 113 (1991).
5. C. Simons, Chem.-Eur. J. 10, 5829 (2004).
6. A. Fujishima and K. Honda, Nature (London) 238, 37 (1972).
7. A. Hagfeldt and M. Grätzel, Chem. Rev. (Washington, D.C.) 95, 49 (1995).
8. K. Kalyanasundaram and M. Grätzel, Coord. Chem. Rev. 177, 347 (1998).
9. T. Ohno, K. Sarukawa, K. Tokieda, and M. Matsumura, J. Catal. 203, 82 (2001).
10. J. Muscat, V. Swamy, and N. M. Harrison, Phys. Rev. B 65, 224112 (2002).
11. N. Vast, L. Reining, V. Olevano, P. Schattschneider, and B. Jouffrey, Phys. Rev. Lett. 88, 037601 (2002).
12. L. K. Dash, F. Bruneval, V. Quequet, N. Vast, and L. Reining, Chimia (in press).
13. J. Muscat, N. M. Harrison, and G. Thornton, Phys. Rev. B 59, 2320 (1999).
14. T. Bredow, L. Giordano, F. Cinquini, and G. Pacchioni, Phys. Rev. B 70, 035419 (2004).
15. J. Scaranto, G. Mallia, S. Giorgianni, C. M. Zicovich-Wilson, B. Civalleri, and N. M. Harrison, Surf. Sci. 600, 305 (2006).
16. M. Lazzeri, A. Vittadini, and A. Selloni, Phys. Rev. B 63, 155409 (2001).
17. K. Ro'sciszewski, K. Doll, B. Paulus, P. Fulde, and H. Stoll, Phys. Rev. B 57, 14667 (1998).
18. J. Goniakowski, J. M. Holender, L. N. Kantorovich, M. J. Gillan, and J. A. White, Phys. Rev. B 53, 957 (1996).
19. S.-D. Mo and W. Y. Ching, Phys. Rev. B 51, 13023 (1995).
20. C. Lee and X. Gonze, Phys. Rev. B 49, 14730 (1994).
21. C. Lee, P. Ghosez, and X. Gonze, Phys. Rev. B 50, 13379 (1994).
22. K. M. Glasstbrd and J. R. Chelikowsky, Phys. Rev. B 46, 1284 (1992).
23. M.-Y. Kuo, C.-L. Chen, C.-Y. Hua, H.-C. Yang, and P. Shen, J. Phys. Chem. B 109, 8693 (2005).
24. P. Reinhardt, B. A. Hes, and M. Causà, Int. J. Quantum Chem. 58, 297 (1996).
25. J. K. Burdett, T. Hughbanks, G. J. Miller, J. W. Richardson, and J. V. Smith, J. Am. Chem. Soc. 109, 3639 (1987).
26. R. C. West, CRC Handbook of Chemistry and Physics (CRC, Cleveland, 1986).
27. Natl. Bur. Stand. Ref. Data. Ser., Natl. Bur. Stand., (U.S.) Circ. No. 35 (U.S. GPO, Washington, D.C., 1971), Vol. 37.
28. H. Tang, F. Lévy, H. Berger, and P. E. Schmid, Phys. Rev. B 52, 7771 (1995).
29. S. P. Kowlczyk, F. R. Mcfeely, L. Ley, V. T. Gritsyna, and D. A. Schirley, Solid State Commun. 23, 161 (1977).
30. L. A. Grunes, R. D. Leapman, C. N. Wilker, R. Hoffman, and A. B. Kunz, Phys. Rev. B 25, 1577173 (1982).
31. K. Tsutsumi, O. Aita, and K. Ichikawa, Phys. Rev. B 15, 4638 (1977).
32. M. L. Knotek and P. J. Feibelman, Phys. Rev. Lett. 40, 964 (1978).
33. H. Tang, H. Berger, P. E. Schmid, F. Levy, and G. Burri, Solid State Commun. 87, 847 (1993).
34. R. Sanjinés, H. Tang, H. Berger, F. Gozzo, G. Margaritondo, and F. Lévy, J. Appl. Phys. 75, 2945 (1994).
35. M. R. Ranade, A. Navrotsky, H. Z. Zhang, J. F. Banfield, S. H. Elder, A. Zaban, P. H. Borse, S. K. Kulkarni, G. S. Doran, and H. J. Whitfield, Proc. Natl. Acad. Sci. U.S.A. 99, 6476 (2002).
36. H. Zhang and J. F. Banfield, J. Mater. Chem. 8, 2073 (1998).
37. M. Calatayud, P. Mori-Sánchez, A. Beltrán, A. Martín Pendás, E. Francisco. J. Andrés, and J. M. Recio, Phys. Rev. B 64, 184113 (2001).
38. R. Asahi, Y. Taga, W. Mannstadt, and A. J. Freeman, Phys. Rev. B 61, 7459 (2000).
39. A. Stashans, S. Lunell, R. Bergström, A. Hagfeldt, and S. Lindquist, Phys. Rev. B 53, 159 (1996).
40. A. Fahmi, C. Minot, B. Silvi, and M. Causá, Phys. Rev. B 47, 11717 (1993).
41. G. Cangiani, A. Baldereschi, M. Posternak, and H. Krakauer, Phys. Rev. B 69, 121101 (2004).
42. J. Muscat, A. Wander, and N. M. Harrison, Chem. Phys. Lett. 342, 397 (2001).
43. H. Nakai, J. Heyd, and G. E. Scuseria, J. Comput. Chem. 5, 7 (2006).
44. Y. F. Zhang, W. Lin, Y. Li, K. N. Ding, and J. Q. Li, J. Phys. Chem. B 109, 19270 (2005).
45. A. Beltrán, J. R. Sambrano, M. Calatayud, F. R. Sensato, and J. Andrés, Surf. Sci. 490, 116 (2001).
46. P. Persson, S. Lunell, and L. Ojamäe, Chem. Phys. Lett. 364, 469 (2002).
47. M. Nilsing, P. Persson, and L. Ojamäe, Chem. Phys. Lett. 415, 375 (2005).
48. M. Nilsing, S. Lunell, P. Persson, and L. Ojamäe, Surf. Sci. 582, 49 (2005).
49. V. R. Saunders, R. Dovesi, C. Roetti et al., Crystal03 User's Manual (Università di Torino, Torino, 2003).
50. G. Kresse and J. Hafner, Phys. Rev. B 49, 14251 (1994).
51. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996).
52. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996).
53. J. Paier, R. Hirsch, M. Marasman, and G. Kresse, J. Chem. Phys. 122, 234102 (2005).
54. G. Franchini, V. Bayer, R. Podloucky, J. Paier, and G. Kresse, Phys. Rev. B 72, 045132 (2005).
55. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990).
56. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999).
57. P. E. Blöchl, Phys. Rev. B 50, 17953 (1994).
58. P. A. M. Dirac, Proc. Cambridge Philos. Soc. 26, 376 (1930).
59. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Chem. 58, 1200 (1980).
60. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
61. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
62. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
63. C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999).
64. M. P. Habas, R. Dovesi, and A. Lichanot, J. Phys.: Condens. Matter 10, 6897 (1998).
65. Basis sets are available at the following web site, http://www.crystal. unito.it/Basis_Sets/ptable.html
66. C. M. Zicovich-Wilson and R. Dovesi, J. Phys. Chem. 102, 1411 (1998).
67. C. M. Zicovich-Wilson, LoptCG (Shell Procedure for Numerical Gradient Optimizations) (Instituto de Tecnologia Química, Valencia, 1998).
68. C. M. Zicovich-Wilson, F. Pascale, and M. Catti, LoptCGbemy, a Perl script for crystal structure optimization using CRYSTAL03.
69. M. R. Hestenes and E. Stiefel, J. Res. Natl. Bur. Stand. 49, 409 (1952).
70. J. P. Perdewand and A. Zunger, Phys. Rev. B 23, 5048 (1981).
71. The fine integration corresponds to the 6 6 6 6 12 settings of the "itol" keyword in the CRYSTAL code, while the extrafine is 9 8 9 9 16.
72. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
73. E. Keller, SCHAKAL99, a program for the graphic representation of molecular and cristallographic models, Kristallographisches Institut, Universität Freiburg, Freiburg, (1999).
74. R. X. Fischer, J. Appl. Crystallogr. 18, 258 (1985).
75. G. Cangiani, Ph.D. thesis, Ecole Polytechnique Fédérale de Lausanne, 2003.
76. I. de P. R. Moreira, F. Illas, and R. L. Martin, Phys. Rev. B 65, 155102 (2002).
77. D. R. Lide, CRC Handbook of Chemistry and Physics, 71st ed. (CRC, Boston, 1990).
78. M. Posternak, R. Resta, and A. Basdereschi, Phys. Rev. B 50, 8911 (1994).
79. P. Ghosez, X. Gonze, Ph. Lambin, and J. P. Michenaud, Phys. Rev. B 51, 6765 (1995).
80. C. M. Zicovich-Wilson, R. Dovesi, and V. R. Saunders, J. Chem. Phys. 115, 9708 (2001).
81. M. Mikami, S. Nakamura, O. Kitao, and H. Arakawa, Phys. Rev. B 66, 155213 (2002).
82. W. A. Harrison, Electronic Structure and the Properties of Solids (Dover, New York, 1980).
83. C. Qiang and C. Hong-Hong, Chin. Phys. 13, 2121 (2004).
84. A. Wander and N. M. Harrison, Surf. Sci. 457, 342 (2000).
85. A. Hagfeldt and M. Grätzel, Acc. Chem. Res. 33, 269 (2000).
86. J. Bisquert, D. Cahen, G. Hodes, S. Rühle, and A. Zaban, J. Phys. Chem. B 108, 8106 (2004).
87. D. F. Watson and G. J. Meyer, Annu. Rev. Phys. Chem. 56, 119 (2005).
88. P. Ugliengo, B. Civalleri, C. M. Zicovich-Wilson, and R. Dovesi, Chem. Phys. Lett. 318, 247 (2000).