Effect of extra electrons on the exchange and magnetic anisotropy in the anionic single-molecule magnet Mn12

Physical Review B - Condensed Matter and Materials Physics

Volumn 70, Issue 5, 2004, Pages

  Park, Kyungwha ^a,b   Pederson, Mark R ^a  

^a NAVAL RESEARCH LABORATORY   (United States)

^b GEORGETOWN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

IRON; MANGANESE; POTASSIUM;

ACCELERATION; ADDITION REACTION; ANISOTROPY; ARTICLE; CALCULATION; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRON; GEOMETRY; MAGNETIC FIELD; MATHEMATICAL ANALYSIS; MATHEMATICAL MODEL; SUBSTITUTION REACTION;

EID: 42749104163     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.70.054414     Document Type: Article

References (43)

1. R. Sessoli, D. Gatteschi, A. Caneschi, and M.A. Novak, Nature (London) 365, 141 (1993).
2. J. R. Friedman, M. P. Sarachik, J. Tejada, and R. Ziolo, Phys. Rev. Lett. 76, 3830 (1996)
3. E. M. Chudnovsky and J. Tejada, Macroscopic Quantum Tunneling of the Magnetic Moment, Cambridge Studies in Magnetism Vol. 4 (Cambridge University Press, Cambridge, 1998).
4. C. Paulsen, J. G. Park, B. Barbara, R. Sessoli, and A. Caneschi, J. Magn. Magn. Mater. 140, 379 (1995).
5. T. Lis, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. 36, 2042 (1980).
6. A. L. Barra, D. Gatteschi, and R. Sessoli, Phys. Rev. B 56, 8192 (1997).
7. S. Hill, J. A. A. J. Perenboom, N. S. Dalal, T. Hathaway, T. Stalcup, and J. S. Brooks, Phys. Rev. Lett. 80, 2453 (1998).
8. S. Hill, S. Maccagnano, K. Park, R. M. Achey, J. M. North, and N. S. Dalal, Phys. Rev. B 65, 224410 (2002).
9. E. M. Chudnovsky and D. A. Garanin, Phys. Rev. Lett. 87, 187203 (2001); Phys. Rev. B 65, 094423 (2002).
10. E. M. Chudnovsky and D. A. Garanin, Phys. Rev. Lett. 87, 187203 (2001); Phys. Rev. B 65, 094423 (2002).
11. A. Cornia, R. Sessoli, L. Sorace, D. Gatteschi, A. L. Barra, and C. Daiguebonne, Phys. Rev. Lett. 89, 257201 (2002).
12. K. Park, T. Baruah, N. Bernstein, and M. R. Pederson, Phys. Rev. B 69, 144426 (2004).
13. M. R. Pederson, N. Bernstein, and J. Kortus, Phys. Rev. Lett. 89, 097202 (2002).
14. E. del Barco, A. D. Kent, E. M. Rumberger, D. N. Hendrickson, and G. Christou, Phys. Rev. Lett. 91, 047203 (2003).
15. S. Hill, R. S. Edwards, S. I. Jones, N. S. Dalal, and J. M. North, Phys. Rev. Lett. 90, 217204 (2003).
16. 12 molecules in a single crystal may have one or two isotopes.
17. E. del Barco, A. D. Kent, N. E. Chakov, L. N. Zakharov, A. L. Rheingold, D. N. Hendrickson, and G. Christou, Phys. Rev. B 69 020411(R) (2004).
18. K. Park, N. S. Dalal, P. A. Rikvold, J. Phys. Chem. 117, 11292 (2002).
19. T. Goto, T. Koshiba, T. Kubo, and K. Awaga, Phys. Rev. B 67, 104408 (2003).
20. M. R. Pederson and S. N. Khanna, Phys. Rev. B 60, 9566 (1999).
21. K. Park, M. R. Pederson, and C. S. Hellberg, Phys. Rev. B 69, 014416 (2004).
22. N. Regnault, Th. Jolicoeur, R. Sessoli, D. Gatteschi, and M. Verdaguer, Phys. Rev. B 66, 054409 (2002).
23. A. R. Schake, H.-L. Tsai, R. J. Webb, K. Folting, G. Christou, and D. N. Hendrickson, Inorg. Chem. 33, 6020 (1994).
24. H. J. Eppley, H.-L. Tsai, N. de Vries, K. Folting, G. Christou, and D. N. Hendrickson, J. Am. Chem. Soc. 117, 301 (1995).
25. M. Soler, W. Wernsdorfer, K. A. Abboud, J. C. Huffman, E. R. Davidson, D. N. Hendrickson, and G. Christou, J. Am. Chem. Soc. 125, 3576 (2003).
26. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
27. M. R. Pederson and K. A. Jackson, Phys. Rev. B 41, 7453 (1990); K. A. Jackson and M. R. Pederson, ibid. 42, 3276 (1990); D. V. Porezag, Ph.D. thesis, Chemnitz Technical Institute, 1997.
28. M. R. Pederson and K. A. Jackson, Phys. Rev. B 41, 7453 (1990); K. A. Jackson and M. R. Pederson, ibid. 42, 3276 (1990); D. V. Porezag, Ph.D. thesis, Chemnitz Technical Institute, 1997.
29. M. R. Pederson and K. A. Jackson, Phys. Rev. B 41, 7453 (1990); K. A. Jackson and M. R. Pederson, ibid. 42, 3276 (1990); D. V. Porezag, Ph.D. thesis, Chemnitz Technical Institute, 1997.
30. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
31. D. Porezag and M. R. Pederson, Phys. Rev. A 60, 2840 (1999).
32. J. M. North, D. Zipse, N. S. Dalal, E. S. Choi, E. Jobiliong, J. S. Brooks, and D. L. Eaton, Phys. Rev. B 67, 174407 (2003).
33. P. Fazekas, Lecture Notes on Electron Correlation and Magnetism, Series in Modern Condensed Matter Physics (World Scientific, Singapore, 1999), Vol. 5.
34. C.-I. Yang, S.-F. Yang, C.-S. Wur, G.-H. Lee, and H.-L. Tsai (unpublished).
35. T. Baruah and M. R. Pederson, Chem. Phys. Lett. 360, 144 (2002).
36. J. Kortus, C. S. Hellberg, and M. R. Pederson, Phys. Rev. Lett. 86, 3400 (2001).
37. K. Park, M. R. Pederson, and N. Bernstein, J. Phys. Chem. Solids 65, 805 (2004).
38. 12, we used small basis sets for all atoms and four different exchange constants. More recently we have found that the basis sets do not affect the calculated exchange constants (unpublished).
39. W. Wernsdorfer, R. Sessoli, and D. Gatteschi, Europhys. Lett. 47, 254 (1999).
40. Z. Sun, D. Ruiz, N. R. Dilley, M. Soler, J. Ribas, K. Folting, M. B. Maple, G. Christou, and D. N. Hendrickson, Chem. Commun. (Cambridge) 1999, 1973.
41. S. M. J. Aubin, Z. Sun, H. J. Eppley, E. M. Rumberger, I. A. Gunzei, K. Folting, P. K. Gantzel, A. L. Rheingold, G. Christou, and D. N. Hendrickson, Inorg. Chem. 40, 2127 (2001).
42. K. Takeda, K. Awaga, T. Inabe, A. Yamaguchi, H. Ishimoto, T. Tomita, H. Mitamura, T. Goto, and H. Nojiri, Phys. Rev. B 65, 094424 (2002).
43. Y. Suzuki, K. Takeda, and K. Awaga, Phys. Rev. B 67, 132402 (2003).