Ab initio determination of the ground-state properties of Ca2MgSi2O7 åkermanite

Physical Review B - Condensed Matter and Materials Physics

Volumn 68, Issue 18, 2003, Pages

  Caracas, Razvan ^a   Gonze, Xavier ^a  

^a UNIVERSITÉ CATHOLIQUE DE LOUVAIN   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

AKERMANITE; CALCIUM DERIVATIVE; MAGNESIUM DERIVATIVE; METAL OXIDE; SILICON DERIVATIVE; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ARTICLE; CRYSTAL STRUCTURE; DENSITY; DENSITY FUNCTIONAL THEORY; DIELECTRIC CONSTANT; ELECTRON; VIBRATION;

EID: 0347694922     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.68.184102     Document Type: Article

References (26)

1. B.S. Hemingway, H.T. Evans, G.L. Nord, H.T. Haselton, R.A. Robie, and J.J. McGee, Can. Mineral. 24, 425 (1986).
2. F. Seifert, M. Czank, B. Simons and W. Schmahl, Phys. Chem. Miner. 14, 26 (1987).
3. F. Seifert and F. Rothlisberger, Contrib. Mineral. Petrol. 48, 179 (1993).
4. B. Bagautdinov, K. Hagiya, S. Noguchi, M. Ohmasa, N. Ikeda, K. Kusaka, and K. Iishi, Phys. Chem. Miner. 29, 346 (2002).
5. K. Hagiya, M. Ohmasa, and K. Iishi, Acta Crystallogr., Sect. B: Struct. Sci. 49, 172 (1993).
6. T. Tamura, A. Yoshiasa, K. Iishi, S. Takeno, H. Maeda, S. Emura, and K. Koto, Phys. Chem. Miner. 23, 81 (1996).
7. J.C. Jiang, M. Schosnig, A.K. Schaper, K. Ganster, H. Rager, and L. Toth, Phys. Chem. Miner. 26, 128 (1998).
8. K. Kusaka, K. Hagiya, M. Ohmasa, Y. Okano, M. Mukai, K. Iishi, and N. Haga, Phys. Chem. Miner. 1, 150 (2001).
9. R. Caracas, J. Appl. Crystallogr. 35, 120 (2002).
10. T.F. Armbruster, F. Rothlisberger, and F. Serfert, Am. Mineral. 75, 847 (1990).
11. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
12. W. Kohn and L.J. Sham, Phys. Rev. 140, A133 (1965).
13. X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, and D.C. Allan, Comput. Mater. Sci. 25, 478 (2002).
14. N. Troullier and J.L. Martins, Phys. Rev. B 43, 1993 (1991).
15. C. Hartwigsen, S. Goedecker, and J. Hutter, Phys. Rev. B 58, 3641 (1998).
16. W.H. Press, B.P. Flannery, S.A. Teukolsky, and W.T. Vetterling, Numerical Recipes. The Art of Scientific Computing (FORTRAN Version) (Cambridge University Press, Cambridge, 1989).
17. X. Gonze, Phys. Rev. B 55, 10337 (1997).
18. X. Gonze and C. Lee, Phys. Rev. B 55, 10355 (1997).
19. H.J. Monkhorst and J.D. Pack, Phys. Rev. B 13, 1976 (1976).
20. R.A. Robie, B.S. Hemingway, and J.R. Fisher (unpublished).
21. Ph. Ghosez, J.-P. Michenaud, and X. Gonze, Phys. Rev. B 58, 6224 (1998).
22. X. Gonze, Ph. Ghosez, and R.W Godby, Phys. Rev. Lett. 74, 4035 (1992).
23. X. Gonze, D.C. Allan, and M.P. Teter, Phys. Rev. Lett. 68, 3603 (1992).
24. G.-M. Rignanese, X. Gonze, and A. Pasquarello, Phys. Rev. B 63, 104305 (2001).
25. S.K. Sharma, H.S. Yoder, and D.W. Matson, Geochim. Cosmochim. Acta 52, 1961 (1988).
26. S.K. Sharma, B. Simons, and H.S. Yoder, Am. Mineral. 68, 1113 (1983).