Structure prediction for crystalline Ca3SiBr2 using an environment dependent potential

Zeitschrift fur Anorganische und Allgemeine Chemie

Volumn 625, Issue 10, 1999, Pages 1624-1630

  Putz, H ^b   Schon J C ^b   Jansen, M ^a  

^a MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

^b NONE

Author keywords

Computer chemistry; Energy landscape; Environment dependent potential; Solid state chemistry; Structure prediction

Indexed keywords

EID: 0006828728     PISSN: 00442313     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1521-3749(199910)625:10<1624::AID-ZAAC1624>3.0.CO;2-K     Document Type: Article

References (32)

1. J. C. Schön, M. Jansen, Angew. Chem. 1996, 108, 1358; Angew. Chem. Int. Ed. Engl. 1996, 35, 1286.
2. J. C. Schön, M. Jansen, Angew. Chem. 1996, 108, 1358; Angew. Chem. Int. Ed. Engl. 1996, 35, 1286.
3. C. R. A. Catlow, R. G. Bell, J. D. Gale, J. Mater. Chem. 1994, 4(6), 781.
4. T. S. Bush, J. D. Gale, C. R. A. Catlow, P. D. Battle, J. Mater. Chem. 1994, 4(6), 831.
5. J. C. Schön, M. Jansen, Ber. Bunsenges. Phys. Chem. 1994, 12, 1541.
6. P. D. Battle, T. S. Bush, C. R. A. Catlow, sen, J. Am. Chem. Soc. 1995, 117, 6292.
7. J. C. Schön, M. Jansen, Comput. Mater. Sci. 1995, 4, 43.
8. H. Putz, J. C. Schön, M. Jansen, Comp. Mater. Sci. 1998, 11, 309.
9. S. Kirkpatrick, C. Gelatt, M. P. Vecchi, Science 1983, 220, 671.
10. H. Putz, J. C. Schön, M. Jansen, Ber. Bunsenges. Phys. Chem. 1995, 99, 1148.
11. M. Jansen, J. C. Schön, Z. Anorg. Allg. Chem. 1998, 624, 533.
12. M. Wevers, J. C. Schön, M. Jansen, J Solid State Chem. 1998, 136, 233.
13. J. C. Schön, Ber. Bunsenges. Phys. Chem. 1996, 100, 1388.
14. J. C. Schön, H. Putz, M. Jansen, J. Phys.: Condens. Matter 1996, 8, 143.
15. P. Sibani, J. C. Schön, P. Salamon, J. O. Andersson, Europhys. Lett. 1993, 22, 479.
16. R. D. Shannon, Acta Crystallogr. 1976, A 32, 751.
17. Gmelins Handbuch der Anorganischen Chemie, Vol. 15 (Si) B, Verlag Chemie, Weinheim 1959, p. 25.
18. V. M. Goldschmidt, Z. Techn. Phys. 1927, 8, 251.
19. G. Bergerhoff, R. Hundt, R. Sievers, I. D. Brown, J Chem. Inf. Comput. Sci. 1983, 23, 66.
20. R. Dovesi, C. Pisani, C. Roetti, Lecture Notes in Chemistry, Vol. 48, Springer, Berlin 1988.
21. R. S. Mulliken, Phys. Rev. 1928, 32, 186.
22. R. S. Mulliken, Phys. Rev. 1932, 40, 55.
23. R. S. Mulliken, J Chem. Phys. 1935, 3, 375.
24. R. Hundt, J. C. Schön, A. Hannemann, M. Jansen, J. Appl. Cryst. 1999, 32, 413.
25. A. Hannemann, R. Hundt, J. C. Schön, M. Jansen, J. Appl. Cryst. 1998, 31, 922.
26. H. Drenkhahn, Hk. Müller-Buschbaum, Z. Anorg. Allg. Chem. 1975, 418, 116.
27. A. M. Balkhi, A. Courtois, M. Zanne, C. Gleitzer, Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences Serie C, Sciences Chimique (1966-) 1977, 285, 129.
28. I. Barin, Thermochemical Data of Pure Substances, VCH, Weinheim 1989.
29. R. F. W. Bader, T. T. Nguyen-Dang, Y. Tal, Rep. Prog. Phys. 1981, 44, 893.
30. B. W. H. van Beest, G. J. Kramer, R. A. van Santen, Phys. Rev. Lett. 1990, 16, 1955.
31. C. R. A. Catlow, A. M. Stoneham, J. Phys. C 1983, 16, 4321.
32. P. Vashishta, R. K. Kalia, J. P. Rino, I. Ebbsjö, Phys. Rev. B 1990, 41, 12197.