A density functional study of sodalite: A new view on an old system

Chemical Physics Letters

Volumn 283, Issue 1-2, 1998, Pages 39-43

  Thomson, Kendall T ^a   Wentzcovitch, Renata M ^a   McCormick, Alon ^a   Davis, H T ^a  

^a University of Minnesota   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0032579037     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(97)01342-0     Document Type: Article

References (27)

1. Pauling L. Z. Kristallogr. 74:1930;213.
2. E. Nusterer, P.E. Blöchl, K. Schwarz, Angew. Chem., Int. Ed. Engl. 35 (1996) 175; R. Shaw, M.C. Payne, H. Lee, J.D. Gale, Science 271 (1996) 1395; A. Trave, F. Buda, A. Fasolino, Phys. Rev. Lett. 77 (1997) 5405.
3. E. Nusterer, P.E. Blöchl, K. Schwarz, Angew. Chem., Int. Ed. Engl. 35 (1996) 175; R. Shaw, M.C. Payne, H. Lee, J.D. Gale, Science 271 (1996) 1395; A. Trave, F. Buda, A. Fasolino, Phys. Rev. Lett. 77 (1997) 5405.
4. E. Nusterer, P.E. Blöchl, K. Schwarz, Angew. Chem., Int. Ed. Engl. 35 (1996) 175; R. Shaw, M.C. Payne, H. Lee, J.D. Gale, Science 271 (1996) 1395; A. Trave, F. Buda, A. Fasolino, Phys. Rev. Lett. 77 (1997) 5405.
5. Taylor D. Mineralogical Magazine. 38:1972;593.
6. Hassen I., Grundy H.D. Acta. Cryst. B. 40:1984;6.
7. Depmeier W. Acta. Cryst. B. 40:1984;185.
8. Filippone F., Buda F., Iarlori S., Moretti G., Porta P. J. Phys. Chem. 99:1995;12883.
9. Richardson J.W. Jr., Pluth J.J., Smith J.V., Dytrych W.J., Bibby D.M. J. Phys. Chem. 92:1988;243.
10. Feische J., Luger S., Baerlocher Ch. Zeolites. 6:1986;367.
11. P. Hohemberg, W. Kohn, Phys. Rev. 136 (1964) B864; W. Kohn, L.J. Sham, Phys. Rev. 140 (1965) A1133.
12. P. Hohemberg, W. Kohn, Phys. Rev. 136 (1964) B864; W. Kohn, L.J. Sham, Phys. Rev. 140 (1965) A1133.
13. R.M. Wentzcovitch, in: J.R. Chelikowsky, S.G. Louie (Eds.), Quantum Theory of Real Materials, Kluwer Acad. Pub., Dordrecht, 1995, p. 113; R.M. Wentzcovitch, Phys. Rev. B 1 (1991) 44 2358.
14. R.M. Wentzcovitch, in: J.R. Chelikowsky, S.G. Louie (Eds.), Quantum Theory of Real Materials, Kluwer Acad. Pub., Dordrecht, 1995, p. 113; R.M. Wentzcovitch, Phys. Rev. B 1 (1991) 44 2358.
15. Perdew J.P., Zunger A. Phys. Rev. B. 23:1981;5048.
16. Ceperley D.M., Alder B.J. Phys. Rev. Lett. 45:1981;566.
17. Troullier N., Martins J.L. Phys. Rev. B. 43:1991;1993.
18. Wentzcovitch R.M., Martins J.L., Price G.D. Phys. Rev. Lett. 70:1993;3947.
19. Yin M.T., Cohen M.L. Phys. Rev. Lett. 45:1980;1004.
20. Wentzcovitch R.M., Ross N.L., Price D.G. Phys. Earth Plat. Int. 90:1995;101.
21. Thomson K.T., Wentzcovitch R.M., Bukowinski M.S.T. Science. 274:1996;1880.
22. G.V. Gibbs, E.P. Meagher, M.D. Newton, D.K. Swanson, in: Structure and Bonding in Crystals, vol. I, Academic Press Inc., 1981, p. 195ff.
23. Gibbs G.V. Amer. Miner. 67:1982;421.
24. Weidner D.J., Yeganeh-Haeri A., Parise J. EOS Trans. 71:1990;619.
25. Yeganeh-Haeri A., Weidner D.J., Parise J.B. Science. 257:1992;650.
26. Keskar N.R., Chelikowsky J.R. Phys. Rev. B. 48:1993;16227.
27. D.W. Breck, E.M. Flanigen, Molecular Seives, Society of Chemical Industry, London, 1968, p. 47.