Theoritical study of perfect and defective TiO2 crystals

Journal of Physics and Chemistry of Solids

Volumn 57, Issue 9, 1996, Pages 1293-1301

  Stashans, A ^a,b   Lunell, S ^b   Grimes, R W ^c  

^a UNIVERSITY OF LATVIA   (Latvia)

^b UPPSALA UNIVERSITY   (Sweden)

^c IMPERIAL COLLEGE LONDON   (United Kingdom)

Author keywords

A. TiO2; C. Hartree Fock Roothaan approximation; D. defects; D. electronic properties

Indexed keywords

ABSORPTION SPECTROSCOPY; ADSORPTION; APPROXIMATION THEORY; BAND STRUCTURE; CHLORINE; CRYSTAL DEFECTS; CRYSTAL LATTICES; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; ENERGY GAP; FLUORINE; MOLECULAR CRYSTALS;

ANATASE POLYMORPHS; HARTREE-FOCK-ROOTHAAN APPROXIMATION; INTERMEDIATE NEGLECT OF DIFFERENTIAL OVERLAP (INDO) METHOD; RUTILE POLYMORPHS; VALENCE BANDS;

TITANIUM DIOXIDE;

EID: 0030241349     PISSN: 00223697     EISSN: None     Source Type: Journal    
DOI: 10.1016/0022-3697(95)00321-5     Document Type: Article

References (47)

1. Henrich V. E., Prog. Surf. Sci. 14, 175 (1983).
2. Henrich V. E., Rep. Prog. Phys. 48, 1481 (1985).
3. Augustynski J., Electrochim. Acta 38, 43 (1993).
4. Rao C. N. R., Yuganarasimhan S. R. and Faeth P. A., Trans. Faraday Soc. 57, 504 (1961).
5. Mackenzie K. J. D., J. Br. Ceram. Soc. 74, 29 (1975).
6. Rao C. N. R., Turner A. and Honig J. M., J. Phys. Chem. Solids 11, 473 (1959).
7. Koudelka M., Monnier A., Sanchez J. and Augustynski J., J. Mol. Catal. 25, 295 (1984).
8. Grunes L. A., Leapman R. D., Wilker C. N. Hoffman R. and Kunz A. B., Phys. Rev. B25, 7157 (1982).
9. Kowalczyk S. P., McFeely F. R., Ley L., Gritsyna V. T. and Shirley D. A., Solid State Commun. 23, 161 (1977). Pascual J., Camassel J. and Mathieu H., Phys. Rev. B18, 5606 (1978).
10. Kowalczyk S. P., McFeely F. R., Ley L., Gritsyna V. T. and Shirley D. A., Solid State Commun. 23, 161 (1977). Pascual J., Camassel J. and Mathieu H., Phys. Rev. B18, 5606 (1978).
11. Kantorovich L. N., J. Phys. C: Solid State Phys. 29, 5041 (1988).
12. Stefanovich E., Shidlovskaya E., Shluger A. L. and Zakharov M., Phys. Status Solidi B160, 529 (1990).
13. Jacobs P. W. M., Kotomin E. A., Stashans A., Stefanovich E. V. and Tale, I. J. Phys.; Cond. Matter 4, 7531 (1992).
14. Shluger A. L. and Stefanovich E. V., Phys. Rev. B42, 9664 (1990).
15. Shluger A. L., Itoh N. and Noda K., J. Phys.: Cond. Matter 3, 9895 (1991).
16. Jacobs P. W. M., Kotomin E. A., Stashans A. and Tale I., Modelling Simul. Mater. Sci. Eng. 2, 109 (1994).
17. Stashans A., Kotomin E., Calais J.-L., Phys. Rev. B49, 14854 (1994).
18. Shluger A. L., Kantorovich L. N., Heifects E. N., Shidlovskaya E. and Grimes R. W., J. Phys.: Cond. Matter 4, 7417 (1992).
19. Jacobs P. W. M., Kotomin E. A., Stashans A. and Tale I., Phil. Mag. B67, 557 (1993).
20. Shluger A. L., Grimes R. W., Catlow C. R. A. and Itoh N., J. Phys.: Cond. Matter 3, 8027 (1991).
21. Evarestov R. A., Ermoshkin A. N. and Lovchikov V. A., Phys. Status Solidi B99, 387 (1980).
22. Born M. and Huang K., Dynamic Theory of Crystal Lattices. Oxford Univ. Press, London (1954).
23. CRC Handbook of Chemistry and Physics, 65th edn, P. E-63; CRC Press: Boca Raton Fl. (1984).
24. Spectroscopic Data Relative to Diatomic Molecules (Edited by S. Bourcier). Pergamon Press, Oxford (1970).
25. McIntyre N. S., Thompson K. R. and Weltner, Jr W., J. Phys. Chem. 75, 3243 (1971). Weltner, Jr W. and McLeod, Jr D., ibid. 69, 3488 (1965).
26. McIntyre N. S., Thompson K. R. and Weltner, Jr W., J. Phys. Chem. 75, 3243 (1971). Weltner, Jr W. and McLeod, Jr D., ibid. 69, 3488 (1965).
27. Fahmi A., Minot C., Silvi B. and Causá M., Phys. Rev. B47, 11717 (1993).
28. Silvi B., Fowati N., Noda N. and Cotton C. R. A., J. Phys. Chem. Solids 52, 1005 (1991).
29. Medvedeva N. I., Zhukov V. P., Khodos Ya M. and Gubanov V. A., Phys. Status Solidi B160, 517 (1990).
30. Sorantin P. I. and Schwarz K., Inorg. Chem, 31, 567 (1992).
31. Khan M. A., Kotani A. and Parlebas J. C., J. Phys.: Cond. Matter 3, 1763 (1991).
32. Glassford K. M. and Chelikowsky J. R., Phys. Rev. B45, 3874 (1992); 46, 1284 (1992).
33. Glassford K. M. and Chelikowsky J. R., Phys. Rev. B45, 3874 (1992); 46, 1284 (1992).
34. Munnix S. and Schmeits M, Phys. Rev. B28, 7342 (1983).
35. Goniakowski J. and Noguera C., Sur. Sci. 323, 129 (1995); 330, 337 (1995).
36. Goniakowski J. and Noguera C., Sur. Sci. 323, 129 (1995); 330, 337 (1995).
37. Abrahams S. C. and Bernstein, J. L., J. Chem. Phys., 55, 3206 (1971). Horn M., Schwerdtfleger C. F. and Meagher E. P., Z. Kristallogr. 136, 273 (1972).
38. Abrahams S. C. and Bernstein, J. L., J. Chem. Phys., 55, 3206 (1971). Horn M., Schwerdtfleger C. F. and Meagher E. P., Z. Kristallogr. 136, 273 (1972).
39. Fowler W. B., Phys. Rev. B151, 657 (1966). Kunz, A. B., ibid. 6, 606 (1972).
40. Fowler W. B., Phys. Rev. B151, 657 (1966). Kunz, A. B., ibid. 6, 606 (1972).
41. Saunders V. R., and Hillier I. H., Int. J. Quantum Chem. 1, 699 (1973).
42. Heinrich V. E., Dresselhaus G. and Zeiger H. J., Phys. Rev. Let. 36, 1335 (1976).
43. Halley J. W., Michaelewicz M. T. and Tit N., Phys. Rev. B41, 10165 (1990).
44. Amorelli A., Amorelli T. S. and Evans J. C., J. Mater. Sci. 25, 796 (1990).
45. Chung Y. W., LoW. J. andSomarjai G. A., Surf. Sci. 64, 588 (1977). Lo W. J., Chung Y. W. and Somorjai G. A., ibid. 71, 199 (1978).
46. Chung Y. W., LoW. J. andSomarjai G. A., Surf. Sci. 64, 588 (1977). Lo W. J., Chung Y. W. and Somorjai G. A., ibid. 71, 199 (1978).
47. Fan F. F. and Bard A. J., J. Phys. Chem. 94, 3761 (1990).