The electronic structure and optical response of rutile, anatase and brookite TiO 2

Journal of Physics Condensed Matter

Volumn 24, Issue 19, 2012, Pages

  Landmann, M ^a   Rauls, E ^a   Schmidt, W G ^a  

^a UNIVERSITY OF PADERBORN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BETHE-SALPETER EQUATION; BROOKITE TIO; ELECTRON HOLE PAIRS; EXCHANGE-CORRELATION DENSITY; GW APPROXIMATION; LINEAR OPTICAL RESPONSE; MANY BODY PERTURBATION THEORY; NONLOCAL; OPTICAL RESPONSE; OPTICAL SPECTRA; QUASIPARTICLES; RUTILE AND ANATASE; SINGLE PARTICLE EXCITATIONS; TETRAGONAL PHASIS; TIO;

DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; OPTICAL PROPERTIES; OXIDE MINERALS;

TITANIUM DIOXIDE;

EID: 84860118301     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/24/19/195503     Document Type: Article

References (68)

1. Dambournet D, Belharouak I and Amine K 2010 Chem. Mater. 22 1173
2. Pascual J, Camassel J and Mathieu H 1977 Phys. Rev. Lett. 39 1490
3. Pascual J, Camassel J and Mathieu H 1978 Phys. Rev. B 18 6842
4. Amtout A and Leonelli R 1995 Phys. Rev. B 51 6842
5. Tang H, Ĺvy F, Berger H and Schmid P E 1995 Phys. Rev. B 52 7771
6. Mattsson A and sterlund L 2010 J. Phys. Chem. C 114
7. Bach U, Lupo D, Comte P, Moser J E, Weissrtel F, Salbeck J, Spreitzer H and Grtzel M 1998 Nature 395 583
8. Grtzel M 2005 MRS Bull. 30 23
9. Hagfeldt A, Boschloo G, Sun L, Kloo L and Pettersson H 2010 Chem. Rev. 110 6595
10. Wyckoff R W G 1963 Crystal Structures vol 1 (New York: Wiley)
11. Horn M, Schwerdtfeger C F and Meagher E P 1972 Z. Kristallogr. 136 27381
12. Hermann C, Lohrmann O and Philipp H 1937 Strukturbericht Band II 19281932 (Leipzig: Akademische Verlagsgesellschaft MBH)
13. Cardona M and Harbeke G 1965 Phys. Rev. 137 1467
14. Tiwald T E and Schubert M 2000 Proc. SPIE 4103 19
15. Hosaka N, Sekiya T, Satoko C and Kurita S 1997 J. Phys. Soc. Japan 66 877
16. Sekiya T, Igarashi M, Kurita S, Takekawa S and Fujisawa M 1998 J. Electron Spectrosc. Relat. Phenom. 92 247
17. Koelsch M, Cassaignon S, Guillemoles J F and Jolivet J P 2002 Thin Solid Films 403404 312
18. Zallen R and Moret M P 2006 Solid State Commun. 137 154
19. Li J-G, Ishigaki T and Sun X 2007 J. Phys. Chem. C 111 4969
20. Reyes-Coronado D, Rodrguez-Gattorno G, Espinosa-Pesqueira M E, Cab C, de Coss R and Oskam G 2008 Nanotechnology 19 145605
21. Wanbiao H, Liping L, Guangshe L, Ghanglin T and Lang S 2009 Cryst. Growth Des. 9 3676
22. Glassford K M and Chelikowsky J R 1992 Phys. Rev. B 46 1284
23. Hardman P J, Raikar G N, Muryn C A, van der Laan G, Wincott P L, Thornton G, Bullett D W and Dale P A D M A 1994 Phys. Rev. B 49 7170
24. Mo S-D and Ching W Y 1995 Phys. Rev. B 51 13023
25. Mikami M, Nakamura S, Kitao O, Arakawa H and Gonze X 2000 Japan. J. Appl. Phys. 39 L847
26. Asahi R, Taga Y, Mannstadt W and Freeman A J 2000 Phys. Rev. B 61 7459
27. Calatayud M, Mori-Snchez P, Beltrn A, Pends A M, Francisco E, Andŕs J and Recio J M 2001 Phys. Rev. B 64 184113
28. Muscat J, Swamy V and Harrison N M 2002 Phys. Rev. B 65 224112
29. Hossain F M, Sheppard L, Nowotny J and Murch G E 2008 J. Phys. Chem. Solids 69 1820
30. Wu X, Holbig E and Steinle-Neumann G 2010 J. Phys.: Condens. Matter 22 295501
31. Shojaee E and Mohammadizadeh M R 2010 J. Phys.: Condens. Matter 22 015401
32. Zhang Y, Lin W, Li Y, Ding K and Li J 2005 J. Phys. Chem. B 109 19270
33. Beltrn A, Gracia L and Andŕs J 2006 J. Phys. Chem. B 110 23417
34. Lee B, Lee C, Hwang C S and Han S 2011 Curr. Appl. Phys. 11 S293
35. Janotti A, Varley J B, Rinke P, Umezawa N, Kresse G and Van de Walle C G 2010 Phys. Rev. B 81 085212
36. Dek P, Aradi B and Frauenheim T 2011 Phys. Rev. B 83 155207
37. Dek P, Aradi B and Frauenheim T 2011 J. Phys. Chem. C 115 3443
38. Lawler H M, Rehr J J, Vila F, Dalosto S D, Shirley E L and Levine Z H 2008 Phys. Rev. B 78 205108
39. Chiodo L, Garcia-Lastra J M, Iacomino A, Ossicini S, Zhao J, Petek H and Rubio A 2010 Phys. Rev. B 82 045207
40. Kang W and Hybertsen M S 2010 Phys. Rev. B 82 085203
41. Hohenberg P and Kohn W 1964 Phys. Rev. B 136 864
42. Kohn W and Sham L J 1965 Phys. Rev. A 140 1133
43. Blchl P E 1994 Phys. Rev. B 50 17953
44. Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
45. Kresse G and Furthmller J 1996 Comput. Mater. Sci. 6 15
46. Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
47. Heyd J, Scuseria G E and Ernzerhof M 2003 J. Chem. Phys. 118 8207
48. Heyd J and Scuseria G E 2004 J. Chem. Phys. 121 1187
49. Heyd J, Peralta J E, Scuseria G E and Martin R L 2005 J. Chem. Phys. 123 174101
50. Heyd J, Scuseria G E and Ernzerhof M 2006 J. Chem. Phys. 124 219906
51. Shishkin M and Kresse G 2006 Phys. Rev. B 74 035101
52. Shishkin M and Kresse G 2007 Phys. Rev. B 75 235102
53. Fuchs F, Furthmller J, Bechstedt F, Shishkin M and Kresse G 2007 Phys. Rev. B 76 115109
54. Shishkin M, Marsman M and Kresse G 2007 Phys. Rev. Lett. 99 246403
55. Sham L J and Rice T M 1966 Phys. Rev. 144 708
56. Hanke W and Sham L J 1975 Phys. Rev. B 12 4501
57. Hanke W and Sham L J 1980 Phys. Rev. B 21 4656
58. Albrecht S, Reining L, Del Sole R and Onida G 1998 Phys. Rev. Lett. 80 4510
59. Rohlfing M and Louie S G 2000 Phys. Rev. B 62 4927
60. Puschnig P and Ambrosch-Draxl C 2002 Phys. Rev. B 66 165105
61. Schmidt W G, Glutsch S, Hahn P H and Bechstedt F 2003 Phys. Rev. B 67 085307
62. Tezuka Y, Shin S, Ishii T, Ejima T, Suzuki S and Sato S 1994 J. Phys. Soc. Japan 63 347
63. Rangan S, Katalinic S, Thorpe R, Bartynski R A, Rochford J and Galoppini E 2010 J. Phys. Chem. C 114 1139
64. Lucovsky G 2001 J. Optoelectron. Adv. Mater. 3 155
65. Rocquefelte X, Goubin F, Montardi Y, Viadere N, Demourgues A, Tressaud A, Whangbo M and Jobic S 2005 Inorg. Chem. 44 3589
66. Fuchs F, Rdl C, Schleife A and Bechstedt F 2008 Phys. Rev. B 78 085103
67. Haydock R 1980 Comput. Phys. Commun. 20 11
68. Benedict L X, Shirley E L and Bohn R B 1998 Phys. Rev. Lett. 80 4514