Ab initio hartree-fock investigation of the structural, electronic, and magnetic properties of (formula presented)

Physical Review B - Condensed Matter and Materials Physics

Volumn 60, Issue 20, 1999, Pages 14042-14048

  Saunders, V ^c   D’Arco, Philippe ^a  

^a SORBONNE UNIVERSITÉ   (France)

^b UNIVERSITY OF TURIN   (Italy)

^c DARESBURY LABORATORY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000598731     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.60.14042     Document Type: Article

References (35)

1. R. Dovesi, V.R. Saunders, C. Roetti, M. Causà, N.M. Harrison, R. Orlando, and E. Aprà, CRYSTAL95 User’s Manual, (University of Torino, Torino, 1996).
2. W. C. Mackrodt, N. M. Harrison, V. R. Saunders, N. L. Allan, M. D. Towler, E. Aprà, and R. Dovesi, Philos. Mag. A 68, 653 (1993).
3. W. Mackrodt and E. Williamson, J. Phys.: Condens. Matter 9, 6591 (1997).
4. M. D. Towler, N. L. Allan, N. M. Harrison, V. R. Saunders, W. C. Mackrodt, and E. Aprà, Phys. Rev. B 50, 5041 (1994).
5. M. Catti, G. Valerio, and R. Dovesi, Phys. Rev. B 51, 7441 (1995).
6. M. Catti, G. Sandrone, G. Valerio, and R. Dovesi, J. Phys. Chem. Solids 57, 1735 (1996).
7. M. Catti, G. Sandrone, and R. Dovesi, Phys. Rev. B 54, 16122 (1997).
8. M. Catti and G. Sandrone, Faraday Discuss. 106, 189 (1997).
9. J. M. Ricart, R. Dovesi, C. Roetti, and V. R. Saunders, Phys. Rev. B 52, 2381 (1995).
10. R. Dovesi, J. M. Ricart, V. R. Saunders, and R. Orlando, J. Phys.: Condens. Matter 7, 7997 (1995).
11. M. D. Towler, R. Dovesi, and V. R. Saunders, Phys. Rev. B 52, 10150 (1995).
12. R. Dovesi, F. Freyria Fava, C. Roetti, and V. R. Saunders, Faraday Discuss. 106, 173 (1998).
13. R. D. G. Valerio, M. Catti, and R. Orlando, Phys. Rev. B 52, 2422 (1995).
14. I. de P.R. Moreira, R. Dovesi, C. Roetti, V.R. Saunders, and R. Orlando, Phys. Rev. B (to be published).
15. L. J. De Jongh, Physica B & C 79B, 568 (1975).
16. J. S. Kasper, Bull. Am. Phys. Soc. 4, 178 (1959).
17. B. Boucher, R. Buhl, and M. Perrin, J. Phys. Chem. Solids 32, 2429 (1971).
18. G. Jensen and O. Nielsen, J. Phys. C 7, 409 (1974).
19. G. Srinivasan and M. S. Seehra, Phys. Rev. B 28, 1 (1983).
20. S. Kupricka and P. Novak, Ferromagnetic Materials (North-Holland, Amsterdam, 1982).
21. E. Paris, C. R. Ross, and H. Olijnyk, Eur. J. Mineral. 4, 87 (1992).
22. C. R. Ross, D. C. Rubie, and E. Paris, Am. Mineral. 75, 1249 (1990).
23. C. Pisani, R. Dovesi, and C. Roetti, Hartree Fock ab initio Treatment of Crystalline Systems, Lecture Notes in Chemistry (Springer-Verlag, Heidelberg, 1988), Vol. 48, pp. 193.
24. F. Freyra Fava, I. Bataille, A. Lichanot, C. Larrieu, and R. Dovesi, J. Phys.: Condens. Matter 9, 10 715 (1997).
25. K. Satomi, J. Phys. Soc. Jpn. 16, 258 (1960).
26. D. Jarosch, Contrib. Mineral. Petrol. 37, 15 (1987).
27. P. D’Arco, B. Silvi, C. Roetti, and R. Orlando, J. Geophys. Res. 96, 6107 (1991).
28. R. Dovesi, C. Roetti, C. Freyra Fava, E. Aprà, V.R. Saunders, and N.M. Harrison, Philos. Trans. R. Soc. London, Ser. A 341, 203 (1992).
29. R. A. Robie, B. S. Hemingway, and J. R. Fisher, Thermodynamic Properties of Minerals and Related Substances at 298.15 K and 1 Bar(Formula presented) Pascals) Pressure and at Higher Temperatures, U. S. Geol. Surv. Bull. No. 1452 (U.S. GPO, Washington, D.C., 1979).
30. R. Dovesi, Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials, Lect. Notes Chem., edited by C. Pisani (Springer-Verlag, Berlin, 1996), Vol. 67, pp. 179–208.
31. L. Garvie and A. Craven, Phys. Chem. Miner. 21, 191 (1994).
32. W. C. Mackrodt, N. M. Harrison, V. R. Saunders, N. L. Allan, and M. D. Towler, Chem. Phys. Lett. 250, 66 (1996).
33. F. K. Lotgering, Philips Res. Rep. 11, 190 (1956).
34. O. V. Nielsen, J. Phys. (France) 32-C1, 51 (1971).
35. O. V. Nielsen and L. W. Roeland, J. Phys. C 9, 1307 (1976).