Electronic and magnetic properties of a hexanuclear ferric wheel

European Physical Journal B

Volumn 44, Issue 2, 2005, Pages 209-215

  Nieber, H ^a   Doll, K ^a   Zwicknagl, G ^a  

^a TECHNICAL UNIVERSITY OF BRAUNSCHWEIG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CORRELATION METHODS; ELECTRON ENERGY LEVELS; HAMILTONIANS; LITHIUM COMPOUNDS; MAGNETIC MOMENTS; MAGNETIZATION; MATHEMATICAL MODELS; MOLECULAR PHYSICS;

AB INITIO CALCULATIONS; DENSITY-FUNCTIONAL THEORY; EXCHANGE COUPLING; MAGNETIC EXCHANGE; MOLECULAR MAGNETS;

FERRIMAGNETIC MATERIALS;

EID: 17844390423     PISSN: 14346028     EISSN: None     Source Type: Journal    
DOI: 10.1140/epjb/e2005-00116-5     Document Type: Article

References (41)

1. A. Caneschi, D. Gatteschi, C. Sangregorio, R. Sessoli, L. Sorace, A. Cornia, M.A. Novak, C. Paulsen, W. Wernsdorfer, J. Mag. Mag. Mat. 200, 182 (1999)
2. B. Pilawa, Ann. Phys. (Leipzig) 8, 191 (1999)
3. k newsletter 61, 127 (February 2004)
4. M.D. Towler, N.L. Allan, N.M. Harrison, V.R. Saunders, W.C. Mackrodt, E. Aprà, Phys. Rev. B 50, 5041 (1994)
5. J.M. Ricart, R. Dovesi, C. Roetti, V.R. Saunders, Phys. Rev. B 52, 2381 (1995)
6. M. Catti, R. Valerio, R. Dovesi, Phys. Rev. B 51, 7441 (1995)
7. K. Fink, R. Fink, V. Staemmler, Inorg. Chem. 33, 6219 (1994)
8. K. Fink, C. Wang, V. Staemmler, Inorg. Chem. 38, 3847 (1999)
9. C. de Graaf, F. Illas, R. Broer, W.C. Nieuwpoort, J. Chem. Phys. 106, 3287 (1997)
10. M. Mödl, M. Dolg, P. Fulde, H. Stoll, J. Chem. Phys. 106, 1836 (1997)
11. E. Ruiz, M. Llunell, P. Alemany, J. Solid State Chem. 176, 400 (2003)
12. Z. Zeng, D. Guenzburger, D.E. Ellis, Phys. Rev. B 59, 6927 (1999)
13. I. de P.R. Moreira, F. Illas, R.L. Martin, Phys. Rev. B 65, 155102 (2002)
14. R.L. Martin, F. Illas, Phys. Rev. Lett. 79, 1539 (1997)
15. B. Normand, X. Wang, X. Zotos, D. Loss, Phys. Rev. B 83, 184409 (2001)
16. A. Honecker, F. Meier, D. Loss, B. Normand, Eur. Phys. J. B 27, 487 (2002)
17. A. Caneschi, A. Cornia, S.J. Lippard, Angew. Chem. 107, 511 (1995)
18. A. Caneschi, A. Cornia, A.C. Fabretti, S. Foner, D. Gatteschi, R. Grandi, L. Schenetti, Chem. Eur. J. 2, 1379 (1996)
19. G.L. Abbati, A. Cornia, A.C. Fabretti, W. Malavasi, L. Schenetti, A. Caneschi, D. Gatteschi, Inorg. Chem. 38, 6443 (1997)
20. A. Lascialfari, D. Gatteschi, F. Borsa, A. Cornia, Phys. Rev. B 55, 14341 (1997)
21. B. Pilawa, R. Desquiotz, M.T. Kelemen, M. Weickenmeier, A. Geisselmann, J. Mag. Mag. Mat. 177-181, 748 (1997)
22. R.W. Saalfrank, I. Bernt, E. Uller, F. Hampel, Angew. Chem. 109, 2596 (1997)
23. O. Waldmann, J. Schülein, R. Koch, P. Müller, I. Bernt, R.W. Saalfrank, H.P. Andres, H.U. Güdel, P. Allensbach, Inorg. Chem. 38, 5879 (1999)
24. M. Affronte, J.C. Jasjaunias, A. Cornia, A. Caneschi, Phys. Rev. B 60, 1161 (1999)
25. A. Cornia, A.G.M. Jansen, M. Affronte, Phys. Rev. B 60, 12177 (1999)
26. M. Affronte, A. Corina, A. Lascialfari, F. Borsa, D. Gatteschi, J. Hinderer, M. Horvatić, A.G.M. Jansen, M.-H. Julien, Phys. Rev. Lett. 88, 167201 (2002)
27. B. Pilawa, I. Keilhauer, G. Fischer, S. Knorr, J. Rahmer, A. Grupp, Eur. Phys. J. B 33, 321 (2003)
28. A.V. Postnikov, J. Kortus, S. Blügel, Mol. Phys. Rep. 38, 56 (2003)
29. A.V. Postnikov, S.G. Chiuzbǎian, M. Neumann, S. Blügel, J. Phys. Chem. Solids 85, 813 (2004)
30. V.R. Saunders, R. Dovesi, C. Roetti, R. Orlando, C.M. Zicovich-Wilson, N.M. Harrison, K. Doll, B. Civalleri, I.J. Bush, P. D'Arco, M. Llunell, CRYSTAL2003 User's Manual 2003
31. R. Dovesi, R. Orlando, C. Roetti, C. Pisani, V.R. Saunders, Phys. Stat. Sol. (b) 217, 63 (2000)
32. J.P. Perdew, A. Zunger, Phys. Rev. B 23, 5048 (1981)
33. J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
34. Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 02/25/04, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, USA, and funded by the US Department of Energy. The Pacific Northwest Laboratory is a multi-program laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC06-76RLO 1830. Contact David Feller or Karen Schuchardt for further information
35. V. Rassolov, J.A. Pople, M. Ratner, T.L. Windus, J. Chem. Phys. 109, 1223 (1998)
36. R. Ditchfield, W.J. Hehre, J.A. Pople, J. Chem. Phys. 54, 724 (1971)
37. W.J. Hehre, R. Ditchfield, J.A. Pople, J. Chem. Phys. 56, 2257 (1972)
38. P.C. Hariharan, J.A. Pople, Theor. Chim. Acta 28, 213 (1973)
39. O. Waldmann, R. Koch, S. Schromm, J. Schülein, P. Müller, I. Bernt, R.W. Saalfrank, F. Hampel, E. Balthes, Inorg. Chem. 40, 2986 (2001)
40. O. Kahn, Molecular Magnetism (VCH Publishers Inc., New York, 1993)
41. G. Schaftenaar, J.H. Noordik, J. Comput.-Aided Mol. Design 14, 123 (2000)