Density functional theory study of point defects in the Si - SiO 2 system and in substoichiometric titanium dioxide TiO2-x

International Journal of Quantum Chemistry

Volumn 99, Issue 5 SPEC. ISS., 2004, Pages 677-684

  Capron, N ^a   Boureau, G ^a  

^a SORBONNE UNIVERSITÉ   (France)

Author keywords

DFT; Oxides; Point defects; Si SiO2; TiO2 x

Indexed keywords

ENTHALPY; INTERFACES (MATERIALS); NUCLEAR INDUSTRY; OPTIMIZATION; PARAMAGNETIC RESONANCE; POINT DEFECTS; PROBABILITY DENSITY FUNCTION; STOICHIOMETRY; THERMODYNAMICS; TITANIUM DIOXIDE;

METAL-OXIDE INTERFACES; SI-SIO2; TIO2-X; VIENNA AB INITIO SIMULATION PACKAGE (VASP);

SILICA;

EID: 4544352850     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10846     Document Type: Conference Paper

References (34)

1. Tétot, R.; Picard, C.; Boureau, G.; Gerdanian, P. Adv Ceram 1987, 23, 455-473.
2. Bursill, L. A.; Blanchin, M. G.; Mebarek, A.; Smith, D. J. Radiat Effects 1983, 74, 251-265.
3. Kofstad, P. Nonstoichiometry, Diffusion and Electrical Conductivity on Binary Metal Oxides; John Wiley Interscience: New York, 1972.
4. Kresse, G.; Hafner, J. Phys Rev B 1994, 49, 14251.
5. Kresse, G.; Furthmüller, J. Comput Mater Sci 1996, 6, 15-50.
6. Kohn, W.; Sham, L. J. Phys Rev 1965, 140, A1133-A1138.
7. Vanderbilt, D. Phys Rev B 1990, 41, 7892-7895.
8. Monkhorst, H. J.; Pack, J. D. Phys Rev B 1976, 13, 5188-5192.
9. Ceperley, D. M.; Alder, B. J. Phys Rev Lett 1980, 45, 566-569.
10. Perdew, J. P.; Zunger, A. Phys Rev B 1986, 23, 5048.
11. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys Rev B 1992, 46, 6671-6687.
12. Van de Walle, C. G.; Laaks, D. B.; Neumark, G. P.; Pantelides, S. T. Phys Rev B 1993, 47, 9425.
13. Crocombette, J. P.; Jollet, P.; Nga, L. T.; Petit, T. Phys Rev B 2001, 64, 104107.
14. Fuchs, M.; Bockstedte, M.; Pehlke, E.; Scheffler, M. Phys Rev B 1998, 67, 2134.
15. Cox, J. D.; Wagman, D. D.; Medvedev, V. A. CODATA Key Values for Thermodynamics; Hemispher Publishing: New York, 1989.
16. Navrotsky, A. Mineral Physics and Crystallography. A Handbook of Physical Constants; American Geophysics Union: Washington, DC, 1995.
17. Capron, N.; Boureau, G.; Pasturel, A.; Hafner, J. J Chem Phys 2002, 117, 1843.
18. Jacob, K. T.; Hoque, S. M.; Waseda, Y. Mater Transact JIM 2000, 41, 681.
19. Boureau, G.; Gerdanian, P. J Phys Chem Solids 1981, 42, 749-753.
20. Coutinho, J.; Jones, R.; Briddon, P. R.; Oberg, S. Phys Rev B 2000, 62, 10824.
21. Pesola, M.; von Boehm, J.; Mattila, T.; Nieminen, R. M. Phys Rev B 1999, 60, 11449.
22. Capron, N.; Carniato, S.; Lagraa, A.; Boureau, G.; Pasturel, A. J Chem Phys 2000, 112, 9543.
23. Crocombette, J. P.; de Monestrol, H.; Willaime, F. Phys Rev B 2002, 66, 024114.
24. Carling, K.; Wahnström, G.; Mattson, T. R.; Mattssonn, A. E.; Sandberg, N.; Grimval, G. Phys Rev Lett 2001, 86, 3064.
25. Millot, F.; Blanchin, M. G.; Tétot, R.; Marucco, J. F.; Poumellec, B.; Picard, C.; Touzelin, B. Progr Solid State Chem 1987, 17, 263-293.
26. Araujo, R. J Non-Crystallogr Solids 1996, 197, 164.
27. Fahmi, A.; Minot, C.; Silvi, B.; Causa, M. Phys Rev B 1993, 47, 11717.
28. Paxton, A. T.; Thiên-Nga, L. Phys Rev B 1998, 57, 1579.
29. Ramamoorthy, M.; King-Smith, R. D.; Vanderbilt, D. Phys Rev B 1994, 49, 7709.
30. Lindan, P. J. D.; Harrison, N. M.; Gillan, M. J.; White, J. A. Phys Rev B 1997, 55, 15919.
31. Boureau, G.; Carniato, S.; Capron, N.; Garapon, J.; Poumellec, B. J Appl Phys 2001, 89, 165.
32. Picard, C.; Gerdanian, P. J Solid State Chem 1975, 14, 66.
33. Zador, S.; Alcock, C. B. High Temperature Science; 1983, 16, 187.
34. Blumenthal, R. N.; Whitmore, D. H. J Am Ceram Soc 1963, 110, 92.