Bistability of oxygen vacancy in silicon dioxide

Materials Science Forum

Volumn 258-263, Issue 9993, 1997, Pages 1479-1484

  Oshiyama, Atsushi ^a  

^a UNIVERSITY OF TSUKUBA   (Japan)

Author keywords

Bistability; LDA; Negative U; Oxygen vacancy; SiO2

Indexed keywords

APPROXIMATION THEORY; COMPUTATIONAL METHODS; ELECTRONIC STRUCTURE; ENERGY GAP; OXYGEN; QUARTZ;

DENSITY FUNCTIONAL THEORY (DFT); LOCAL DENSITY APPROXIMATION (LDA);

SEMICONDUCTING SILICON COMPOUNDS;

EID: 17044457262     PISSN: 02555476     EISSN: 16629752     Source Type: Book Series    
DOI: 10.4028/www.scientific.net/msf.258-263.1479     Document Type: Article

References (23)

1. P. Olivo et al., IEEE Trans. Electron Devices 35, 2259 (1988); R. Moazzami and C. Hu, IEDM Tech. Dig., (1992) p139; S. Takagi et al., IEDM Tech. Dig., (1996) p323; E. Rosenbaum and L. F. Register, IEEE Trans. Electron Devices 44, 317 (1997).
2. P. Olivo et al., IEEE Trans. Electron Devices 35, 2259 (1988); R. Moazzami and C. Hu, IEDM Tech. Dig., (1992) p139; S. Takagi et al., IEDM Tech. Dig., (1996) p323; E. Rosenbaum and L. F. Register, IEEE Trans. Electron Devices 44, 317 (1997).
3. P. Olivo et al., IEEE Trans. Electron Devices 35, 2259 (1988); R. Moazzami and C. Hu, IEDM Tech. Dig., (1992) p139; S. Takagi et al., IEDM Tech. Dig., (1996) p323; E. Rosenbaum and L. F. Register, IEEE Trans. Electron Devices 44, 317 (1997).
4. P. Olivo et al., IEEE Trans. Electron Devices 35, 2259 (1988); R. Moazzami and C. Hu, IEDM Tech. Dig., (1992) p139; S. Takagi et al., IEDM Tech. Dig., (1996) p323; E. Rosenbaum and L. F. Register, IEEE Trans. Electron Devices 44, 317 (1997).
5. R. J. Hemley et al., Nature 334, 52 (1988).
6. J. Sarntheim, A. Pasquarello, and R. Car, Phys. Rev. Lett. 74, 4682 (1995) and references therein.
7. C. M. Nelson and R. A. Weeks, J. Am. Ceram. Soc. 43, 396 (1960); R. A. Weeks and C. M. Nelson, ibid. 43, 399 (1960).
8. C. M. Nelson and R. A. Weeks, J. Am. Ceram. Soc. 43, 396 (1960); R. A. Weeks and C. M. Nelson, ibid. 43, 399 (1960).
9. R. H. Silsbee, J. Appl. Phys. 32, 145 (1961).
10. F. J. Feigl, W. B. Fowler, and K. L. Yip, Solid State Commun. 14, 225 (1974); K. L. Yip and W. B. Fowler, Phys. Rev. B11, 2327 (1975).
11. F. J. Feigl, W. B. Fowler, and K. L. Yip, Solid State Commun. 14, 225 (1974); K. L. Yip and W. B. Fowler, Phys. Rev. B11, 2327 (1975).
12. J. K. Rudra and W. B. Fowler, Phys. Rev. B35, 8223 (1987); K. C. Snyder and W. B. Fowler, Phys. Rev. B48, 13238 (1993).
13. J. K. Rudra and W. B. Fowler, Phys. Rev. B35, 8223 (1987); K. C. Snyder and W. B. Fowler, Phys. Rev. B48, 13238 (1993).
14. D. C. Allan and M. P. Teter, J. Am. Ceram. Soc. 73, 3247 (1990).
15. M. Boero, A. Pasquarello, J. Sarnthein, and R. Car, Phys. Rev. Lett. 78, 887 (1997).
16. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
17. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980).
18. O. Sugino and A. Oshiyama, Phys. Rev. Lett. 68, 1858 (1992); M. Saito, O. Sugino, and A. Oshiyama, Phys. Rev. B46, 2606 (1992); B. D. Yu and A. Oshiyama, Phys. Rev. Lett. 71, 585 (1993).
19. O. Sugino and A. Oshiyama, Phys. Rev. Lett. 68, 1858 (1992); M. Saito, O. Sugino, and A. Oshiyama, Phys. Rev. B46, 2606 (1992); B. D. Yu and A. Oshiyama, Phys. Rev. Lett. 71, 585 (1993).
20. O. Sugino and A. Oshiyama, Phys. Rev. Lett. 68, 1858 (1992); M. Saito, O. Sugino, and A. Oshiyama, Phys. Rev. B46, 2606 (1992); B. D. Yu and A. Oshiyama, Phys. Rev. Lett. 71, 585 (1993).
21. 2 molecule is adopted here as the chemical potential of the reservoir.
22. There is a slight difference in length ( less than 0.01 Å ) between the two types of Si-O bonds in α-quartz. More importantly, local atomic arrangements ( e.g., distance to a back O atom ) in the long bond and the short bond sides differ significantly.
23. ++ are different to each other, there remains an ambiguity as to determine the occupancy levels. We have examined the deep level positions of a variety of geometries with +2, +1.5, +1, +0.5, 0 charged states, and found the ambiguity causes the error of the occupancy level less than 0.5 eV. The negative U character holds even with this numerical ambiguity.