Raman scattering intensities in α-quartz: A first-principles investigation

Physical Review B - Condensed Matter and Materials Physics

Volumn 63, Issue 9, 2001, Pages

  Umari, P ^a   Pasquarello, Alfredo ^a   Dal Corso, Andrea ^b  

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

^b INFM   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

SILICON DIOXIDE;

ARTICLE; CALCULATION; CHEMICAL ANALYSIS; DYNAMICS; MODEL; POLARIZATION; RAMAN SPECTROMETRY; THEORY; VIBRATION;

EID: 0034909277     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.63.094305     Document Type: Article

References (39)

1. Light Scattering in Solids II, edited by M. Cardona and G.Güntherodt (Springer-Verlag, Berlin, 1982).
2. M. J. Frisch et al. Gaussian 98, Revision A.6, (Gaussian, Inc., Pittsburgh, PA, 1998).
3. S. Baroni, P. Giannozzi, and A. Testa, Phys. Rev. Lett. 58, 1861 (1987).
4. P. Giannozzi, S. de Gironcoli, P. Pavone, and S. Baroni, Phys. Rev. B, 43, 7231 (1991).
5. X. Gonze, D. C. Allan, and M. P. Teter, Phys. Rev. Lett. 68, 3603 (1992).
6. D. Porezag and M. R. Pederson, Phys. Rev. B, 54, 7830 (1996).
7. A. Stirling, J. Chem. Phys. 104, 1254 (1996).
8. S. Baroni and R. Resta, Phys. Rev. B, 33, 5969 (1986).
9. W. Windl, P. Pavone, K. Karch, O. Schütt, D. Strauch, P. Giannozzi, and S. Baroni, Phys. Rev. B, 48, 3164 (1993).
10. P. Giannozzi and S. Baroni, J. Chem. Phys. 100, 8537 (1994).
11. J. D. Lorentzen, S. Guha, J. Menendez, P. Giannozzi, and S. Baroni, Chem. Phys. Lett. 270, 129 (1997).
12. M. V. Wolkenstein, C. R. Acad. Sci. URSS 30, 791 (1941).
13. M. A. Eliashevich and M. V. Wolkenstein, J. Phys. URSS 9, 101(1944).
14. J. D. Masso, C. Y. She, and D. F. Edwards, Phys. Rev. B, 1, 4179 (1970).
15. R. S. Krishnan, Nature (London) 155, 452 (1945).
16. D. A. Kleinman and W. G. Spitzer, Phys. Rev. 125, 16 (1962).
17. J. Etchepare and M. Merian, C. R. Seances Acad. Sci., Ser. B 278, 1071 (1974).
18. M. Born and K. Huang, Dynamical Theory of Crystal Lattices (Oxford University Press, Oxford, 1954).
19. W. Cochran and R. A. Cowley, J. Phys. Chem. Solids 23, 447 (1962).
20. X. Gonze and C. Lee, Phys. Rev. B, 55, 10355 (1997).
21. Ph. Ghosez, J.-P. Michenaud, and X. Gonze, Phys. Rev. B, 58, 6224 (1998).
22. Phonons: Theory and Experiments II, edited by P. Brüesch (Springer-Verlag, Berlin, 1986).
23. W. G. Wyckoff, Crystal Structures, 4th ed. (Interscience, New York, 1974).
24. J. P. Perdew and A. Zunger, Phys. Rev. B, 23, 5048 (1981).
25. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
26. S. Baroni, P. Giannozzi, S. de Gironcoli, A. Dal Corso and others.
27. G. B. Bachelet, D. R. Hamann, and M. Schlüter, Phys. Rev. B, 26, 4199 (1982).
28. N. Troullier and J. L. Martin, Phys. Rev. B, 43, 8861 (1991).
29. L. Levien, C. T. Prewitt, and D. Weidner, Am. Mineral. 65, 920 (1980).
30. F. Gervais and B. Piriou, Phys. Rev. B, 11, 3944 (1975).
31. X. Gonze, P. Ghosez, and R. W. Godby, Phys. Rev. Lett. 74, 4035 (1995).
32. E. K. Zakharova, V. G. Zubov, and L. P. Osipova, Sov. Phys. Crystallogr. 19, 489 (1975).
33. R. Loudon, Adv. Phys. 13, 423 (1964).
34. V. S. Gorelik and M. M. Sushchinskii, Sov. Phys. Solid State 12, 1157 (1970).
35. M. Lax, Symmetry Principles in Solid State and Molecular Physics, (Wiley, New York, 1974).
36. A. F. Wright and A. J. Leadbetter, Philos. Mag. 31, 1391 (1975).
37. F. Liu, S. H. Garofalini, R. D. King-Smith, and D. Vanderbilt, Phys. Rev. Lett. 70, 2750 (1993).
38. F. Mauri, A. Pasquarello, B. G. Pfrommer, Y.-G. Yoon, and S. G. Louie, Phys. Rev. B, 62, R4786 (2000).
39. R. A. Evarestov and V. P. Smirnov, Phys. Status Solidi B 119, 9 (1983).