Origin of the high-frequency doublet in the vibrational spectrum of vitreous SiO2

Science

Volumn 275, Issue 5308, 1997, Pages 1925-1927

  Sarnthein, Johannes ^a   Pasquarello, Alfredo ^a,b   Car, Roberto ^a,b  

^a INSTITUT ROMAND DE RECHERCHE NUMÉRIQUE EN PHYSIQUE DES MATÉRIAUX IRRMA   (Switzerland)

^b UNIVERSITY OF GENEVA   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

GLASS; OXYGEN; SILICON DIOXIDE;

ARTICLE; CALCULATION; DENSITY; INFRARED RADIATION; NEUTRON; NEUTRON SCATTERING; PRIORITY JOURNAL; SPECTRUM; THEORY; VIBRATION;

EID: 0030936322     PISSN: 00368075     EISSN: None     Source Type: Journal    
DOI: 10.1126/science.275.5308.1925     Document Type: Article

References (38)

1. J. M. Carpenter and D. L. Price, Phys. Rev. Lett. 54, 441 (1985); D. L. Price and J. M. Carpenter, J. Non-Cryst. Solids 92, 153 (1987).
2. J. M. Carpenter and D. L. Price, Phys. Rev. Lett. 54, 441 (1985); D. L. Price and J. M. Carpenter, J. Non-Cryst. Solids 92, 153 (1987).
3. A. C. Hannon et al., J. Non-Cryst. Solids 150, 239 (1992); M. Arai et al., Physica B 180, 779 (1992).
4. A. C. Hannon et al., J. Non-Cryst. Solids 150, 239 (1992); M. Arai et al., Physica B 180, 779 (1992).
5. C. T. Kirk, Phys. Rev. B 38, 1255 (1988).
6. R. M. Almeida, ibid. 45, 161 (1992).
7. C. Martinet and R. A. B. Devine, J. Appl. Phys. 77, 4343 (1995).
8. F. L. Galeener and G. Lucovsky, Phys. Rev. Lett. 37, 1474 (1976).
9. F. L. Galeener, A. J. Leadbetter, M. W. Stringfellow, Phys. Rev. B 27, 1052 (1983).
10. G. E. Walrafen, Y. C. Chu, M. S. Hokmabadi, J. Chem. Phys. 92, 6987 (1990).
11. S. W. de Leeuw and M. F. Thorpe, Phys. Rev. Lett. 55, 2879 (1985); M. F. Thorpe and S. W. de Leeuw, Phys. Rev. B 33, 8490 (1986).
12. S. W. de Leeuw and M. F. Thorpe, Phys. Rev. Lett. 55, 2879 (1985); M. F. Thorpe and S. W. de Leeuw, Phys. Rev. B 33, 8490 (1986).
13. M. C. Payne and J. C. Inkson, J. Non-Cryst. Solids 68, 351 (1984).
14. P. McMillan, B. Piriou, A. Navrotsky, Geochim. Cosmochim. Acta 46, 2021 (1982); P. F. McMillan, P. T. Poe, P. Gillet, B. Reynard, ibid. 58, 3653 (1994).
15. P. McMillan, B. Piriou, A. Navrotsky, Geochim. Cosmochim. Acta 46, 2021 (1982); P. F. McMillan, P. T. Poe, P. Gillet, B. Reynard, ibid. 58, 3653 (1994).
16. R. G. Della Valle and E. Venuti, Chem. Phys. 179, 411 (1994).
17. M. Wilson, P. A. Madden, M. Hemmati, C. A. Angell, Phys. Rev. Lett. 77, 4023 (1996).
18. R. M. Pick and M. Yvinec, in Lattice Dynamics, M. Balkanski, Ed. (Flammarion, Paris, 1977), pp. 459-461.
19. A. Lehmann, L. Schumann, K. Hübner, Phys. Status Solidi B 117, 689 (1983).
20. D. Strauch and B. Dorner, J. Phys. Cond. Matter 5, 6149 (1993).
21. X. Gonze, D. C. Allan, M. P. Teter, Phys. Rev. Lett. 68, 3603 (1992); X. Gonze et al., Phys. Rev. B 50, 13035 (1994).
22. X. Gonze, D. C. Allan, M. P. Teter, Phys. Rev. Lett. 68, 3603 (1992); X. Gonze et al., Phys. Rev. B 50, 13035 (1994).
23. C. Lee and X. Gonze, Phys. Rev. Lett. 72, 1686 (1994); Phys. Rev. B 51, 8610 (1995).
24. C. Lee and X. Gonze, Phys. Rev. Lett. 72, 1686 (1994); Phys. Rev. B 51, 8610 (1995).
25. P. N. Sen and M. F. Thorpe, Phys. Rev. B 15, 4030 (1977).
26. F. L. Galeener, ibid. 19, 4292 (1979).
27. R. J. Bell and D. C. Hibbins-Butler, J. Phys. C: Solid State Phys. 8, 787 (1975).
28. W. Jin, P. Vashishta, R. K. Kalia, J. P. Rino, Phys. Rev. B 48, 9359 (1993).
29. J. Sarnthein, A. Pasquarello, R. Car, Phys. Rev. Lett. 74, 4682 (1995); Phys. Rev. B 52, 12690 (1995).
30. J. Sarnthein, A. Pasquarello, R. Car, Phys. Rev. Lett. 74, 4682 (1995); Phys. Rev. B 52, 12690 (1995).
31. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
32. A. Pasquarello, K. Laasonen, R. Car, C. Lee, D. Vanderbilt, Ibid. 69, 1982 (1992); K. Laasonen, A. Pasquarello, R. Car, C. Lee, D. Vanderbilt, Phys. Rev. B 47, 10142 (1993).
33. A. Pasquarello, K. Laasonen, R. Car, C. Lee, D. Vanderbilt, Ibid. 69, 1982 (1992); K. Laasonen, A. Pasquarello, R. Car, C. Lee, D. Vanderbilt, Phys. Rev. B 47, 10142 (1993).
34. Compared to (23), we used improved basis sets with cutoffs of 24 and 200 rydbergs for the electronic wave functions and charge density, respectively.
35. We used the smallest finite q allowed by our periodic boundary conditions, avoiding the need for depolarizing fields (9).
36. V. N. Denisov et al., J. Non-Cryst. Solids 64, 195 (1984).
37. S. Susman et al., Phys. Rev. B 43, 1194 (1991).
38. The authors thank A. Dal Corso and X. Gonze for useful discussions. Partially supported by the Swiss National Science Foundation. The calculations were performed at the Swiss Scientific Computing Center (CSCS).