Vibrational spectrum of reidite ZrSiO4 from first principles

Physical Review B - Condensed Matter and Materials Physics

Volumn 82, Issue 9, 2010, Pages

  Smirnov, Mikhail B ^a   Sukhomlinov, Sergey V ^b   Smirnov, Konstantin S ^b  

^a ST PETERSBURG STATE UNIVERSITY   (Russian Federation)

^b UNIVERSITÉ DES SCIENCES ET TECHNOLOGIES DE LILLE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77957559722     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.82.094307     Document Type: Article

References (42)

1. A. F. Reid and A. E. Ringwood, Earth Planet. Sci. Lett. 6, 205 (1969). 10.1016/0012-821X(69)90091-0
2. K. Kusaba, Y. Syono, M. Kikuchi, and K. Fukuoka, Earth Planet. Sci. Lett. 72, 433 (1985). 10.1016/0012-821X(85)90064-0
3. A. Gucsik, M. Zhang, C. Koeberl, E. K. H. Salije, S. A. T. Redfern, and J. M. Pruneda, Mineral. Mag. 68, 801 (2004). 10.1180/0026461046850220
4. E. Knittle and Q. Williams, Am. Mineral. 78, 245 (1993).
5. W. van Westrenen, M. R. Frank, J. M. Hanchar, Y. Fei, R. J. Finch, and C.-S. Zha, Am. Mineral. 89, 197 (2004).
6. H. P. Scott, Q. Williams, and E. Knittle, Phys. Rev. Lett. 88, 015506 (2001). 10.1103/PhysRevLett.88.015506
7. P. Dawson, M. M. Hargreave, and G. R. Wilkinson, J. Phys. C 4, 240 (1971). 10.1088/0022-3719/4/2/014
8. R. W. G. Syme, D. J. Lockwood, and H. J. Kerr, J. Phys. C 10, 1335 (1977). 10.1088/0022-3719/10/8/036
9. B. A. Kolesov, C. A. Geiger, and T. Armbruster, Eur. J. Mineral. 13, 939 (2001). 10.1127/0935-1221/2001/0013-0939
10. G.-M. Rignanese, X. Gonze, and A. Pasquarello, Phys. Rev. B 63, 104305 (2001). 10.1103/PhysRevB.63.104305
11. S. L. Chaplot, L. Pintschovius, N. Choudhury, and R. Mittal, Phys. Rev. B 73, 094308 (2006). 10.1103/PhysRevB.73.094308
12. R. Dovesi, V. R. Saunders, C. Roetti, R. Orlando, C. M. Zicovich-Wilson, F. Pascale, B. Civalleri, K. Doll, N. M. Harrison, I. J. Bush, Ph. D'Arco, and M. Llunell, CRYSTAL06 User's Manual (University of Torino, Torino, 2006).
13. A. D. Rowan, C. H. Patterson, and L. V. Gasparov, Phys. Rev. B 79, 205103 (2009). 10.1103/PhysRevB.79.205103
14. J. Muscat, A. Wander, and N. M. Harrison, Chem. Phys. Lett. 342, 397 (2001). 10.1016/S0009-2614(01)00616-9
15. M. B. Yahia, E. Orhan, A. Beltran, O. Masson, T. Merle-Méjean, A. Mirgorodski, and P. Thomas, J. Phys. Chem. B 112, 10777 (2008). 10.1021/jp805050s
16. C. M. Zicovich-Wilson, F. Pascale, C. Roetti, V. R. Saunders, R. Orlando, and R. Dovesi, J. Comput. Chem. 25, 1873 (2004). 10.1002/jcc.20120
17. D. A. Daramola, M. Muthuvel, and G. G. Botte, J. Phys. Chem. B 114, 9323 (2010). 10.1021/jp9077135
18. Y. Noel, M. Catti, Ph. D'Arco, and R. Dovesi, Phys. Chem. Miner. 33, 383 (2006). 10.1007/s00269-006-0085-y
19. F. Pascale, C. M. Zicovich-Wilson, R. Orlando, C. Roetti, P. Ugliengo, and R. Dovesi, J. Phys. Chem. B 109, 6146 (2005). 10.1021/jp050316z
20. C. Gatti, V. R. Saunders, and C. Roetti, J. Chem. Phys. 101, 10686 (1994). 10.1063/1.467882
21. Web-site of CRYSTAL06 program, http://www.crystal.unito.it/Basis-Sets/ zirconium.html
22. || =3.8 (Ref.).
23. K. Kusaba, T. Yagi, M. Kikuchi, and Y. Syono, J. Phys. Chem. Solids 47, 675 (1986). 10.1016/0022-3697(86)90082-X
24. Z. Mursic, T. Vogt, H. Boysen, and F. Frey, J. Appl. Crystallogr. 25, 519 (1992). 10.1107/S0021889892002577
25. M. Marqués, M. Flórez, J. M. Recio, L. Gerward, and J. S. Olsen, Phys. Rev. B 74, 014104 (2006). 10.1103/PhysRevB.74.014104
26. M. B. Smirnov, A. P. Mirgorodsky, V. Yu. Kazimirov, and R. Guinebretiere, Phys. Rev. B 78, 094109 (2008). 10.1103/PhysRevB.78.094109
27. I. Farnan, E. Balan, C. J. Pickard, and F. Mauri, Am. Mineral. 88, 1663 (2003).
28. J.-P. Crocombette and D. Ghaleb, J. Nucl. Mater. 257, 282 (1998). 10.1016/S0022-3115(98)00454-1
29. A. Korkin, H. Kamisaka, K. Yamashita, A. Safonov, and A. Bagatur'yants, Appl. Phys. Lett. 88, 181913 (2006). 10.1063/1.2196469
30. S. Ono, Y. Tange, I. Katayama, and T. Kikegawa, Am. Mineral. 89, 185 (2004).
31. H. Özkan and J. C. Jamieson, Phys. Chem. Miner. 2, 215 (1978). 10.1007/BF00308174
32. R. M. Hazen and L. W. Finger, Am. Mineral. 64, 196 (1979).
33. G.-M. Rignanese, F. Detraux, X. Gonze, and A. Pasquarello, Phys. Rev. B 64, 134301 (2001). 10.1103/PhysRevB.64.134301
34. M. Zhang, L. A. Boatner, E. K. H. Salje, R. C. Ewing, P. Daniel, W. J. Weber, Y. Zhang, and I. Farnan, Phys. Rev. B 77, 144110 (2008). 10.1103/PhysRevB.77.144110
35. R. M. Badger, J. Chem. Phys. 2, 128 (1934). 10.1063/1.1749433
36. S. J. Duclos, A. Jayaraman, G. P. Espinosa, A. S. Cooper, and R. G. Maines, Sr., J. Phys. Chem. Solids 50, 769 (1989). 10.1016/0022-3697(89)90055-3
37. A. Jayaraman, G. A. Kourouklis, G. P. Espinosa, A. S. Cooper, and L. G. Van Uitert, J. Phys. Chem. Solids 48, 755 (1987). 10.1016/0022-3697(87)90072-2
38. Y. W. Long, L. X. Yang, Y. Yu, F. Y. Li, Y. X. Lu, R. C. Yu, Y. L. Liu, and C. Q. Jin, J. Appl. Phys. 103, 093542 (2008). 10.1063/1.2909202
39. M. B. Smirnov and A. P. Mirgorodsky, in Vibrations of Oxide Lattices, edited by, A. N. Lazarev, (Nauka, Leningrad, 1980), p. 100.
40. D. A. Kleinman and W. G. Spitzer, Phys. Rev. 125, 16 (1962). 10.1103/PhysRev.125.16
41. C. Pecharromán, M. Ocaña, P. Tartaj, and C. J. Serna, Mater. Res. Bull. 29, 417 (1994). 10.1016/0025-5408(94)90074-4
42. F. Gervais, B. Piriou, and F. Cabannes, J. Phys. Chem. Solids 34, 1785 (1973). 10.1016/S0022-3697(73)80099-X