Raman and infrared spectra of minerals from ab initio molecular dynamics simulations: The spodumene crystal

Journal of Molecular Structure

Volumn 993, Issue 1-3, 2011, Pages 151-154

  Pagliai, Marco ^a   Muniz Miranda, Maurizio ^a,b   Cardini, Gianni ^a,b   Schettino, Vincenzo ^a,b  

^a UNIVERSITY OF FLORENCE   (Italy)

^b UNIVERSITY OF FLORENCE   (Italy)

Author keywords

Car Parrinello molecular dynamics; High pressure phase transitions; Infrared spectroscopy; Minerals; Raman

Indexed keywords

AB INITIO MOLECULAR DYNAMICS SIMULATION; CAR-PARRINELLO MOLECULAR DYNAMICS; EXPERIMENTAL MEASUREMENTS; HIGH PRESSURE; HIGH PRESSURE PHASE TRANSITIONS; HIGH-PRESSURE PHASIS; RAMAN; RAMAN AND INFRARED SPECTRA; SPECTROSCOPIC CHANGES; STANDARD CONDITIONS;

DYNAMICS; INFRARED SPECTROSCOPY; MINERALS; PHASE TRANSITIONS; PRESSURE EFFECTS;

MOLECULAR DYNAMICS;

EID: 79955482678     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2010.12.064     Document Type: Conference Paper

References (18)

1. P.F. McMillan Ann. Rev. Earth Planet. Sci. 17 1989 255 283
2. S.K. Sharma Geochem. Soc. 5 1996 175 213
3. S.K. Sharma K. Gopalan, V.K. Gaur, B.L.K. Somayajulu, J.D. MacDougall, From Mantle to Meteorites 1990 Indian Academy of Science Bangalore
4. M. Pagliai, C. Cavazzoni, G. Cardini, G. Erbacci, M. Parrinello, and V. Schettino J. Chem. Phys. 128 2008 224514
5. A. Putrino, and M. Parrinello Phys. Rev. Lett. 88 2002 176401
6. R. Car, and M. Parrinello Phys. Rev. Lett. 55 1985 2471 2474
7. M. Cameron, S. Sueno, C.T. Prewitt, and J.J. Papike Am. Min. 58 1973 594 618
8. C.J.S. Pommier, M.B. Denton, and R.T. Downs J. Raman Spectrosc. 34 2003 769 775
9. A. Ullrich, W. Schranz, and R. Miletich Phys. Chem. Min. 36 2009 545 555
10. T. Arlt, and R.J. Angel Phys. Chem. Min. 27 2000 719 731
11. CPMD, Copyright IBM Corp 1990-2008, Copyright MPI für Festkörperforschung Stuttgart 1997-2001. < http://www.cpmd.org >.
12. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865 3868
13. S. Goedecker, M. Teter, and J. Hutter Phys. Rev. B 54 1996 1703 1710
14. C. Hartwigsen, S. Goedecker, and J. Hutter Phys. Rev. B 58 1998 3641 3662
15. M. Krack Theor. Chem. Acc. 114 2005 145 152
16. J.S. Bader, and B.J. Berne J. Chem. Phys. 100 1994 8359 8366
17. R. Ramrez, T. López-Ciudad, P. Kumar, and D. Marx J. Chem. Phys. 121 2004 3973 3983
18. A. Putrino, D. Sebastiani, and M. Parrinello J. Chem. Phys. 113 2000 7102 7109