Optical properties of anatase and rutile titanium dioxide: Ab initio calculations for pure and anion-doped material

Journal of Physics and Chemistry of Solids

Volumn 69, Issue 7, 2008, Pages 1820-1828

  Hossain, Faruque M ^a   Sheppard, Leigh ^b   Nowotny, Janusz ^b   Murch, Graeme E ^a  

^a UNIVERSITY OF NEWCASTLE   (Australia)

^b UNIVERSITY OF NEW SOUTH WALES   (Australia)

Author keywords

A. Electronic materials; A. Oxides; C. Ab initio calculations; D. Electronic structure; D. Optical properties

Indexed keywords

DENSITY FUNCTIONAL THEORY; DIELECTRIC PROPERTIES; DOPING (ADDITIVES); ENERGY GAP; NEGATIVE IONS; OPTICAL PROPERTIES;

DIELECTRIC FUNCTIONS; GENERALIZED GRADIENT APPROXIMATION (GGA);

TITANIUM DIOXIDE;

EID: 44549087348     PISSN: 00223697     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jpcs.2008.01.017     Document Type: Article

References (37)

1. Fujishima A., and Honda K. Electrochemical photolysis of water at a semiconductor electrode. Nature 238 (1972) 37-38
2. 2 surfaces: principles, mechanisms, and selected results. Chem. Rev. 95 (1995) 735-758
3. Bak T., Nowotny J., Rekas M., and Sorrell C.C. Photo-electrochemical hydrogen generation from water using solar energy. Materials-related aspects. Int. J. Hydrogen Energy 27 (2002) 991-1022
4. 2. Science 297 (2002) 2243-2245
5. Bak T., Nowotny J., Rekas M., and Sorrell C.C. Defect chemistry and semiconducting properties of titanium dioxide. J. Phys. Chem. Solids 64 (2003) 1043-1087
6. Vanderbilt D. Phys. Rev. B 41 (1990) 7892-7895
7. Monkhorst H., and Pack J.D. Phys. Rev. B 13 (1976) 5188-5192
8. Pfrommer B.G., Côté M., Louie S.G., and Cohen M.L. J. Comput. Phys. 131 (1997) 233
9. Hamann D.R., Schluter M., and Chiang C. Norm-conserving pseudopotentials. Phys. Rev. Lett. 43 (1979) 1494-1497
10. Levine Z.H., and Allane D.C. Quasiparticle calculation of the dielectric response of silicon and germanium. Phys. Rev. B 43 (1991) 4187-4207
11. Segall M.D., Lindan P.J.D., Probert M.J., Pickard C.J., Hasnip P.J., Clark S.J., and Payne M.C. First-principles simulation: ideas, illustrations and the CASTEP code. J. Phys.: Condens. Matter 14 (2002) 2717-2744
12. 2 anatase thin films. J. Appl. Phys. 75 (1994) 2042-2047
13. Godby R.W., Schlüter M., and Sham L.J. Phys. Rev. B 37 (1988) 10159
14. van Setten M.J., Popa V.A., de Wijs G.A., and Brocks G. Phys. Rev. B 75 (2007) 035204
15. Fiorentini V., and Baldereschi A. Phys. Rev. B 51 (1995) 17196
16. 2. Phys. Rev. Lett. 39 (1977) 1490-1493
17. Sorantin P.I., and Schwarz K. Chemical bonding in rutile-type compounds. Inorg. Chem. 31 (1992) 567-576
18. Mo S.-D., and Ching W.Y. Electrical and optical properties of titanium dioxide: rutile, anatase, and brookite. Phys. Rev. B 51 (1995) 13023-13032
19. Glassford K.M., and Chelikowsky J.R. Optical properties of titanium dioxide in the rutile structure. Phys. Rev. B 45 (1992) 3874-3877
20. 2). Solid State Commun. 23 (1977) 161-169
21. 2. Phys. Rev. B 5 (1972) 4219-4226
22. 2 single crystals II: assignment to electronic energy levels. J. Phys. C: Solid State Phys. 10 (1977) 3917-3939
23. 2. Phys. Rev. B 61 (2000) 7459-7465
24. 2 oxide. J. Appl. Phys. 75 (1994) 2945-2951
25. Fahmi A., Minot C., Silvi B., and Causa M. Theoretical analysis of the structures of titanium dioxide crystals. Phys. Rev. B 47 (1993) 11717-11724
26. 3. Chem. Phys. Lett. 31 (1975) 312-317
27. Knotek M.L., and Feibelman P.J. Ion desorption by core-hole auger decay. Phys. Rev. Lett. 40 (1978) 964-967
28. Launay M., Boucher F., and Moreau P. Evidence of a rutile-phase characteristic peak in low-energy loss spectra. Phys. Rev. B 69 (2004) 0351011-0351019
29. 3. Phys. Rev. B 62 (2000) 8828-8834
30. Cardona M., and Harbeke G. Optical properties and band structure of wurtzite-type crystals and rutile. Phys. Rev. 137 (1965) A1467-A1476
31. Uchida N. Two-oscillator description of optical properties of oxygen-octahedra ferroelectrics. J. Appl. Phys. 44 (1973) 2072-2080
32. 2. J. Phys. Soc. Jpn. 66 (1997) 877-880
33. 2. Phys. Rev. B 52 (1995) 7771-7774
34. Marton L. Experiments on low-energy electron scattering and energy losses. Rev. Mod. Phys. 28 (1956) 172-183
35. Choi Y., Umebayashi T., and Yoshikawa M. J. Mater. Sci. 39 (2004) 1837
36. Asahi R., Morikawa T., Ohwaki T., Aoki K., and Taga Y. Science 293 (2001) 269
37. Umebayashi T., Yamaki T., Tanaka S., and Asai K. Chem. Lett. 32 (2003) 330