E′ centers in α quartz in the absence of oxygen vacancies: A first-principles molecular-dynamics study

Physical Review Letters

Volumn 91, Issue 20, 2003, Pages

  Boero, Mauro ^a   Oshiyama, Atsushi ^a   Silvestrelli, Pier Luigi ^b,c  

^a UNIVERSITY OF TSUKUBA   (Japan)

^b DEMOCRITOS NATIONAL SIMULATION CENTER   (Italy)

^c UNIVERSITY OF PADOVA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; COMPUTER SIMULATION; CRYSTAL DEFECTS; ELECTRON SPIN RESONANCE SPECTROSCOPY; GROUND STATE; MATHEMATICAL MODELS; PARAMAGNETIC RESONANCE; SATURATION (MATERIALS COMPOSITION);

DANGLING BOND; ELECTRON NUCLEAR DOUBLE RESONANCE; OXYGEN VACANCIES;

MOLECULAR DYNAMICS;

EID: 0346846630     PISSN: 00319007     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (42)

1. F. B. McLean et al., in Ionizing Radiation Effects in MOS Devices and Circuits, edited by T. P. Ma and P.V. Dressedorfer (Wiley, New York, 1989).
2. R. Kashyap, Fiber Glass Gratings (Academic Press, San Diego, 1999).
3. R. A. Weeks, J. Appl. Phys. 27, 1376 (1956)
4. R. A. Weeks, Phys. Rev. 103, 570 (1963).
5. R. H. Silsbee, J. Appl. Phys. 32, 1459 (1961).
6. G. D. Watkins and J. W. Corbett, Phys. Rev. 134, A1359 (1964).
7. D. L. Griscom, Phys. Rev. B 20, 1823 (1979)
8. D. L. Griscom, Phys. Rev. B 22, 4192 (1979).
9. M. G. Jani et al., Phys. Rev. B 27, 2285 (1983).
10. S. Agnello et al., J. Appl. Phys. 89, 6002 (2001)
11. S. Agnello et al., Phys. Rev. B 66, 113201 (2002).
12. F. J. Feigl et al., Solid State Commun. 14, 225 (1974).
13. J. K. Rudra and W. B. Fowler, Phys. Rev. B 35, 8223 (1987).
14. D. C. Allan and M. P. Teter, J. Am. Ceram. Soc. 73, 3247 (1990).
15. M. Boero et al., Phys. Rev. Lett. 78, 887 (1997).
16. A. Oshiyama, Jpn. J. Appl. Phys. 37, L232 (1998).
17. D. Donadio et al., Phys. Rev. Lett. 87, 195504 (2001).
18. C. M. Carbonaro et al., Phys. Rev. Lett. 86, 3064 (2001).
19. G. Pacchioni and A. Basile, J. Non-Cryst. Solids 254, 17 (1999).
20. J. Lægsgaard, Phys. Rev. B 66, 024107 (2002).
21. 2 and Related Dielectrics: Science and Technology, edited by G. Pacchioini, L. Skuja, and D. L. Griscom (Kluwer Academic, Dordrecht, 2000).
22. D. L. Griscom, Nucl. Instrum. Methods Phys. Res., Sect. B 1, 481 (1984).
23. T. Uchino et al., Phys. Rev. Lett. 86, 5522 (2001).
24. Z.-Y. Lu et al., Phys. Rev. Lett. 89, 285505 (2002).
25. R. A. Weeks and M. Abraham, Bull. Am. Phys. Soc. 10, 374 (1965).
26. R. B. Bossoli et al., Solid State Commun. 44, 213 (1982)
27. M. G. Jani and L. E. Halliburton, J. Appl. Phys. 56, 942 (1984).
28. Y. Ikuta et al., J. Vac. Sci. Technol. B 18, 2891 (2000).
29. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
30. CPMD code by J. Hutter et al., Max-Planck-Institut FKF and IBM Zurich Research Laboratory, 1995-2003.
31. J. P. Perdew et al., Phys. Rev. Lett. 77, 3865 (1996).
32. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
33. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990).
34. J. Glinnemann et al., Z. Krystallog. 198, 177 (1992).
35. S. Nosé, Mol. Phys. 52, 255 (1984)
36. S. Nosé, J. Chem. Phys. 81, 511 (1984)
37. W. G. Hoover, Phys. Rev. B 31, 1695 (1985).
38. M. Sprik and G. Ciccotti, J. Chem. Phys. 109, 7737 (1998).
39. C. G. van de Walle and P. E. Blöchl, Phys. Rev. B 47, 4244 (1993).
40. P. Umari et al., Phys. Rev. Lett. 90, 027401 (2003).
41. M. Boero et al., J. Chem. Phys. 112, 9549 (2000).
42. A barrier exists between the neutral singlet metastable object and the quenched structure of Fig. 1(c), which cannot be overcome at 300 K.