Theoretical determination of the exchange coupling constants of a single-molecule magnet Fe10 complex

Chemical Physics Letters

Volumn 415, Issue 1-3, 2005, Pages 6-9

  Rajaraman, Gopalan ^a,b   Ruiz, Eliseo ^a   Cano, Joan ^a,c   Alvarez, Santiago ^a  

^a UNIVERSITY OF BARCELONA   (Spain)

^b UNIVERSITY OF MANCHESTER   (United Kingdom)

^c INSTITUCIÓ CATALANA DE RECERCA I ESTUDIS AVANÇATS ICREA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

EXCHANGE COUPLING CONSTANTS; LANCZOS ALGORITHMS; SPIN STATES;

ALGORITHMS; HAMILTONIANS; IRON; MATRIX ALGEBRA; MONTE CARLO METHODS; PROBABILITY DENSITY FUNCTION;

MAGNETS;

EID: 26444597508     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2005.08.037     Document Type: Article

References (32)

1. J.S. Miller M. Drillon Magnetism Molecules to Materials vol. 1-5 2001-2005 Wiley-VCH Weinheim
2. D. Gatteschi Angew. Chem. Int. Ed. 42 2003 246
3. A. Caneschi, D. Gatteschi, R. Sessoli, A.L. Barra, L.C. Brunel, and M. Guillot J. Am. Chem. Soc. 113 1991 5873
4. C. Delfs, D. Gatteschi, L. Pardi, R. Sessoli, K. Wieghardt, and D. Hanke Inorg. Chem. 32 1993 3099
5. A.L. Barra, D. Gatteschi, and R. Sessoli Chem. Eur. J. 6 2000 1608
6. S. Parsons, G.A. Solan, R.E.P. Winpenny, and C. Benelli Angew. Chem. Int. Ed. 1996 1825
7. C. Benelli, J. Cano, Y. Journaux, R. Sessoli, G.A. Solan, and R.E.P. Winpenny Inorg. Chem. 40 2001 188
8. D.W. Boukhvalov, A.I. Lichtenstein, V.V. Dobrovitski, M.I. Katsnelson, B.N. Harmon, V.V. Mazurenko, and V.I. Anisimov Phys. Rev. B 65 2002 184435
9. M.J. Han, T. Ozaki, and J. Yu Phys. Rev. B 70 2004 184421
10. K. Park, and M.R. Pederson Phys. Rev. B 70 2004 054414
11. K. Park, M.R. Pederson, S.L. Richardson, N. Aliaga-Alcalde, and G. Christou Phys. Rev. B 68 2003 020405/1-05/4
12. D.W. Boukhvalov, E.Z. Kurmaev, A. Moewes, D.A. Zatsepin, V.M. Cherkashenko, S.N. Nemnonov, L.D. Finkelstein, Y.M. Yarmoshenko, M. Neumann, V.V. Dobrovitski, M.I. Katsnelson, A.I. Lichtenstein, B.N. Harmon, and P. Kögerler Phys. Rev. B 67 2003 134408
13. J. Kortus, C.S. Hellberg, and M.R. Pederson Phys. Rev. Lett. 86 2001 3400
14. E. Ruiz, A. Rodríguez-Fortea, J. Cano, and S. Alvarez J. Phys. Chem. Solids 65 2003 799
15. E. Ruiz, J. Cano, and S. Alvarez Chem. Eur. J. 11 2005 4767
16. E. Ruiz, J. Cano, S. Alvarez, Polyhedron (in press).
17. E. Ruiz Struct. Bond. 113 2004 71
18. G. Rajaraman, J. Cano, E.K. Brechin, and E.J.L. McInnes Chem. Commun. 2004 1476
19. F. Chatelin Eigenvalues of Matrices 1993 Wiley Chichester
20. D.P. Landau, and K. Binder 2000 Cambridge University Press Cambridge p. 250
21. M.J. Frisch Gaussian 98 (Revision A.7) 1998 Gaussian, Inc. Pittsburgh, PA
22. D. Sánchez-Portal, P. Ordejón, E. Artacho, and J.M. Soler Int. J. Quantum Chem. 65 1997 453
23. J.M. Soler, E. Artacho, J.D. Gale, A. García, J. Junquera, P. Ordejón, and D. Sánchez-Portal J. Phys.: Condens. Matter 14 2002 2745
24. E. Artacho, D. Sánchez-Portal, P. Ordejón, A. García, and J.M. Soler Phys. Stat. Sol. A 215 1999 809
25. E. Artacho, J.D. Gale, A. García, J. Junquera, R.M. Martin, P. Ordejón, D. Sánchez-Portal, J.M. Soler, SIESTA 1.3, 2001.
26. A.D. Becke J. Chem. Phys. 98 1993 5648
27. Jaguar 4.1, Schrödinger, Inc., Portland, 2000.
28. A. Schaefer, H. Horn, and R. Ahlrichs J. Chem. Phys. 97 1992 2571
29. A. Schaefer, C. Huber, and R. Ahlrichs J. Chem. Phys. 100 1994 5829
30. J. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
31. N. Trouiller, and J.L. Martins Phys. Rev. B 43 1991 1993
32. E. Ruiz, A. Rodríguez-Fortea, J. Tercero, T. Cauchy, and C. Massobrio J. Chem. Phys. 123 2005 074102