First-principles calculations applied to molecular magnetism

Journal of Computational and Theoretical Nanoscience

Volumn 3, Issue 1, 2006, Pages 11-27

  Kortus, Jens ^a,b   Massobrio, Carlo ^a   Drillon, Marc ^a  

^a INSTITUT DE PHYSIQUE ET CHIMIE DES MATÉRIAUX DE STRASBOURG   (France)

^b TU BERGAKADEMIE FREIBERG   (Germany)

Author keywords

Density functional theory (DFT); Layered hybrid materials; Magnetic anisotropy; Magnetic exchange; Magnetic interaction; Molecular magnetism; Nanomagnets; Organic inorganic layered materials; Single molecule magnets; Spin Hamiltonian; Spin orbit interaction

Indexed keywords

HAMILTONIANS; MAGNETIC ANISOTROPY; MAGNETIC MATERIALS; MAGNETISM; MOLECULES; PROBABILITY DENSITY FUNCTION;

DENSITY FUNCTIONAL THEORY; LAYERED HYBRID MATERIALS; MAGNETIC EXCHANGE; MAGNETIC INTERACTION; MOLECULAR MAGNETISM; NANOMAGNETS; ORGANIC-INORGANIC LAYERED MATERIALS; SINGLE MOLECULE MAGNETS; SPIN HAMILTONIAN; SPIN-ORBIT INTERACTION;

NANOTECHNOLOGY;

EID: 33644650769     PISSN: 15461955     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Review

References (106)

1. O. Kahn, Molecular Magnetism, John Wiley and Sons, Singapore (1993).
2. M. Verdaguer, Polyhedron 20, 1115 (2001).
3. W. Linert and M. Verdaguer (eds.), Molecular Magnets, Monatshefte fur Chemie/Chemical Monthly, Springer-Verlag, Wien (2003), Vol. 134.
4. J. S. Miller and A. J. Epstein (eds.), MRS Bull. 25, 11 (2000).
5. E. Ruiz, in Theoretical Study of the Exchange Coupling in Large Polynuclear Transition Metal Complexes Using DFT Methods. Structure and Bonding, Springer-Verlag, Berlin, Heidelberg (2004), Vol. 113.
6. J. B. Goodenough, Phys. Rev. 100, 564 (1955).
7. J. B. Goodenough, J. Phys. Chem. Solids 6, 287 (1958).
8. J. Kanamori, J. Phys. Chem. Solids 10, 87 (1959).
9. R. Sessoli, H. Tsai, A. Schake, S. Y. Wang, J. B. Vincent, K. Folting, D. Gatteschi, G. Christou, and D. N. Hendrickson, J. Am. Chem. Soc. 115, 1804 (1993).
10. J. Schnack, talk MA10.3 at 69. DPG Spring meeting, Berlin (2005).
11. T. Lis, Acta Crystallogr. Soc. B 36, 2042 (1980).
12. D. Gatteschi and R. Sessoli, Angew. Chem. Int. Ed. 42, 268 (2003).
13. R. Sessoli, D. Gatteschi, A. Caneschi, and M. A. Novak, Nature (London) 365, 141 (1993).
14. H. J. Eppley, H.-L. Tsai, N. de Vries, K. Folting, G. Christou, and D. N. Hendrickson, J. Am. Chem. Soc. 117, 301 (1995).
15. L. Gunther and B. Barbara, (eds.), Quantum Tunneling of Magnetization-QTM '94, NATO Advanced Studies Institute, Series E: Applied Sciences, Kluwer, Dordrecht (1995), Vol. 301.
16. J. R. Friedman, M. P. Sarachik, J. Tejada, and R. Ziolo, Phys. Rev. Lett. 76, 3830 (1996).
17. L. Thomas, F. Lionti, R. Ballou, D. Gatteschi, R. Sessoll, and B. Barbara, Nature (London) 383, 145 (1996).
18. A.-L. Barra, P. Brunner, D. Gatteschi, C. E. Schulz, and R. Sessoli, Europhys. Lett. 35, 133 (1996).
19. W. Wernsdorfer and R. Sessoli, Science 284, 133 (1999).
20. W. Wernsdorfer, T. Ohm, C. Sangregorio, R. Sessoli, D. Mailly, and C. Paulsen, Phys. Rev. Lett. 82, 3903 (1999).
21. J. R. Friedman, M. P. Sarachik, J. Tejada, and R. Ziolo, PRL 76, 3830 (1996).
22. B. Barbara and L. Gunther, Physics World (1999), p. 35
23. A. Caneschi, D. Gatteschi, R. Sessoli, A. L. Barra, L. C. Brunel, and M. Guillot, J. Am. Chem. Soc. 113, 5873 (1991).
24. A. L. Barra, D. Gatteschi, and R. Sessoli, Phys. Rev. B 56, 8192 (1997).
25. A. Cornia, M. Affronte, A. G. M. Jansen, D. Gatteschi, A. Caneschi, and R. Sessoli, Chem. Phys. Lett. 322, 477 (2000).
26. I. Mirebeau, M. Hennion, H. Casalta, H. Andres, H. U. Güdel, A. V. Irodova, and A. Caneschi, Phys. Rev. Lett. 83, 628 (1999).
27. R. A. Robinson, P. J. Brown, D. N. Argyriou, D. N. Hendrickson, and S. M. J. Aubin, J. Phys. Condens. Matter 12, 2805 (2000).
28. A. N. Abdi, J. Bucher, P. Gerbier, P. Rahn, O. Toulemonde, and M. Drillon, J. Appl. Phys. 95, 7345 (2004).
29. A. M. Gomes, M. A. Novak, R. Sessoli, A. Caneschi, and D. Gatteschi, Phys. Rev. B 57, 5021 (1998).
30. K. Wieghardt, K. Pohl, I. Jibril, and G. Hutter, Angew. Chem. Int. Ed. Engl. 23, 77 (1984), Cambridge Crystallographic Data Centre, Refcode: COCNAJ; http://www.ccdc.cam.ac.uk/.
31. A. Garg, Europhys. Lett. 22, 205 (1993).
32. J. Kortus and A. V. Postnikov, in Molecular Nanomagnets (M. Rieth and W. Schommers, eds.), Handbook of Theoretical and Computational Nanotechnology, American Scientific Publishers (2006), in press.
33. A. V. Postnikov, J. Kortus, and M. R. Pederson, psi-k Newsletter No. 61, Scientific Highlight of the Month, (2004) URL http://psik.dl.ac.uk/ newsletters/News_61/Highlight_61.pdf.
34. J. Souletie, M. Drillon, P. Rabu, and S. K. Pati, Phys. Rev. B 70, 054410 (2004).
35. P. W. Anderson, Phys. Rev. 115, 2 (1959).
36. H. Weihe and H. U. Güdel, Inorg. Chem. 36, 3632 (1997).
37. C. Kollmar and O. Kahn, Acc. Chem. Res. 26, 259 (1993).
38. L. Onsager, Phys. Rev. 65, 117 (1944).
39. I. Dzyaloshinsky, J. Phys. Chem. Sol. 4, 241 (1958).
40. T. Moriya, Phys. Rev. 120, 91 (1960).
41. P. W. Anderson, Solid State Physics, edited by F. Seitz and D. Turnbull, Advances in Research and Applications, Academic Press, New York and London (1963), Vol. 14, p. 99.
42. S. Blundell, Magnetism in Condensed Matter, Oxford Master Series in Condensed Matter Physics, Oxford University Press (2001).
43. M. Drillon and R. Georges, Phys. Rev. B 24, 1278 (1981).
44. R. M. Dreizier and E. K. U. Gross, Density Functional Theory. An Approach to the Quantum Many-Body Problem, Springer-Verlag, Berlin, Heidelberg, New York (1990).
45. H. Eschrig, The Fundamentals of Density Functional Theory, Teubner-Texte zur Physik, B. G. Teubner Verlagsgesellschaft, Stuttgart, Leipzig (1996), Vol. 32.
46. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
47. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
48. G. Senatore and N. H. March, Rev. Mod. Phys. 66, 445 (1994).
49. W. M. C. Foulkes, L. Mitas, R. J. Needs, and G. Rajagopal, Rev. Modern Phys. 73, 33 (2001).
50. D. J. Singh, W. E. Pickett, and H. Krakauer, Phys. Rev. B 43, 11628 (1991).
51. 106
52. O. Gunnarsson, M. Jonson, and B. I. Lundqvist, Phys. B 20, 3136 (1979).
53. I. I. Mazin and D. J. Singh, First-Principles Calculations for Ferroelectrics: Fifth Williamsburg Workshop AIP Conference Proceedings, edited by R. E. Cohen, American Inst. of Physics, Woodbury, (1998), Vol. 436, p. 251.
54. A. Svane and O. Gunnarsson, Phys. Rev. B 37, 9919 (1988), probably a good basic reference to SIC. See also Ref. [55].
55. A. Svane and O. Gunnarsson, Phys. Rev. Lett. 65, 1148 (1990), probably a good basic reference to SIC. 260 citations.
56. V. I. Anisimov, F. Aryasetiawan, and A. I. Lichtenstein, J. Phys. Condens. Matter 9, 767 (1997).
57. R. O. Jones and O. Gunnarsson, Rev. Mod. Phys. 61, 689 (1989).
58. W. Koch and M. C. Holthausen, A Chemist's Guide to Density Functional Theory, Wiley-VCH, Weinheim, New York, Chichester, Brisbane, Singapore, Toronto (2000).
59. M. Springborg, Methods of Electronic-Structure Calculations: From Molecules to Solids, John Wiley and Sons, Ltd., Chichester, New York, Weinheim, Brisbane, Singapore, Toronto (2000).
60. K. Capelle, J. Chem. Phys. 119, 1285 (2003).
61. K. Schwarz and P. Mohn, J Phys. F: Metal Phys. 14, L129 (1984).
62. V. A. Gubanov and D. E. Ellis, Phys. Rev. Lett. 44, 1633 (1980).
63. Z. Zeng, D. Guenzburger, and D. E. Ellis, Phys. Rev. B 59, 6927 (1999).
64. M. R. Pederson and S. N. Khanna, Phys. Rev. B 59, 693 (R) (1999).
65. M. R. Pederson and S. N. Khanna, Phys. Rev. B 60, 9566 (1999).
66. M. R. Pederson and C. C. Lin, Phys. Rev. B 35, 2273 (1987).
67. M. R. Pederson and K. A. Jackson, Phys. Rev. B 41, 7453 (1990).
68. K.A. Jackson and M. R. Pederson, Phys. Rev. B 42, 3276 (1990).
69. M. R. Pederson and K. A. Jackson, Phys. Rev. B 43, 7312 (1991).
70. A. A. Quong, M. R. Pederson, and J. L. Feldman, Sol. Stat. Commum. 87,535 (1993).
71. M. R. Pederson, B. M. Klein, and J. Q. Broughton, Phys. Rev. B 38, 3825 (1988).
72. D. V. Porezag and M. R. Pederson, Phys. Rev. B 54, 7830 (1996).
73. A. Briley, M. R. Pederson, K. A. Jackson, D. C. Patton, and D. V. Porezag, Phys. Rev. B 58, 1786 (1998).
74. D. Porezag and M. R. Pederson, Phys. Rev. A 60, 2840 (1999).
75. M. R. Pederson, D. V. Porezag, J. Kortus, and D. C. Patton, Phys. Star. Sol. (b) 217, 197 (2000).
76. M. R. Pederson and S. N. Khanna, Chem. Phys. Lett. 307, 253 (1999).
77. K. M. Mertes, Y. Suzuki, M. P. Sarachik, Y Paltiel, H. Shtrikman, E. Zeldov, E. Rumberger, D. N. Hendrickson, and G. Christou, Phys. Rev. Lett. 87, 227205 (2001).
78. J. Kortus, C. S. Hellberg, M. R. Pederson, and S. N. Khanna, Eur Phys. J. D 16, 177 (2001).
79. M. Dressel, B. Gorshunov, K. Rajagopal, S. Vongtragool, and A. A. Mukhin, Phys. Rev. B 67, 060405 (2003).
80. J. Kortus, T. Baruah, N. Bernstein, and M. R. Pederson, Phys. Rev. B 66, 092403 (2002).
81. A. L. Barra, A. Caneschi, D. Gatteschi, D. R Goldberg, and R. Sessoli, J. Solid State Chem. 145, 484 (1999).
82. T. Baruah and M. R. Pederson, Chem. Phys. Lett. 360, 144 (2002).
83. M. Murrie, S. J. Teat, H. Stockli-Evans, and H. U. Güdel, Angew. Chem. Int. Ed. Engl. 42, 4653 (2003).
84. S. Schromm, O. Waldmann, and P. Müller, Phys. Rev. B (2003), to be published.
85. S. Piligkos, G. Rajaraman, M. Soler, N. Kirchner, J. van Slageren, R. Bircher, S. Parsons, H. U. Gudel, J. Kortus, W. Wernsdorfer, G. Christou, and E. K. Brechin, J. Am. Chem. Soc. 127, 5572 (2005).
86. K. Park, M. R. Pederson, S. L. Richardson, N. Aliaga-Alcalde, and G. Christou, Phys. Rev. B 68, 020405 (2003).
87. W. Wernsdorfer, N. Aliaga-Alcalde, D. N. Hendrickson, and G. Christou, Nature 416, 406 (2002).
88. P. Rabu, M. Drillon, K. Awaga, W. Fujita, and T. Sekine, Magn. Mol. Mater Wiley-VCH, Weinheim (2001), Vol. II, p. 357.
89. M. Drillon, C. Hornick, V. Laget, P. Rabu, F. M. Romero, S. Rouba, G. Ulrich, and R. Ziessel, Mol. Cryst. Liq. Cryst. 273, 125 (1995).
90. G. G. Linder, M. Atanasov, and J. Pebler, J. Sol. State Chem. 116, 1 (1995).
91. E. Ruiz, S. Alvarez, A. Rodríguez-Fortea, P. Alemany, Y. Pouillon, and C. Massobrio, Magn. Mol. Mater. Wiley-VCH, Weinheim (2001), Vol. II, p. 227.
92. V. R. Saunders, R. Dovesi, C. Roetti, R. Orlando, C. M. Zicovich-Wilson, N. M. Harrison, K. Doll, B. Civalleri, I. Bush, P. d'Arco, and M. Llunell, CRYSTAL03, University of Torino (Italy), (2003).
93. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
94. E. Ruiz, M. Llunell, J. Cano, P. Rabu, M. Drillon, and C. Massobrio, unpublished results.
95. C. Massobrio and E. Ruiz, Monatshefte für Chemie 134, 317 (2003).
96. E. Ruiz, A. Rodríguez-Fortea, J. Tercero, T. Cauchy, and C. Massobrio (2005), to be published.
97. A, D. Becke, Phys. Rev. A 38, 3098 (1988).
98. C. Lee, W. Yang, and R. Parr, Phys. Rev. B 37, 785 (1988).
99. B. C. Guha, Proc. Roy. Soc. (London) 206, 353 (1951).
100. G. de Munno, M. Julve, F. Lloret, F. Faus, M. Verdaguer, and A. Caneschi, Inorg. Chem. 34, 157 (1995).
101. M. Rodríguez, A. L. M. Corbella, A. E. Martell, and J. Reibenspies, Inorg. Chem. 41, 3769 (1999).
102. M. N. Leuenberger and D. Loss, Nature 410, 789 (2001).
103. M. N. Leuenberger, F. Meier, and D. Loss, Monatshefte für Chemie 134, 217 (2003).
104. J. P. Perdew, K. Burke, and A Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997).
105. Y. Zhang and W. Yang, Phys. Rev. Lett. 80, 890 (1998).
106. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 80 891 (1998).