A molecular quantum description of spin alignments in molecule-based ferrimagnets: Numerical calculations of thermodynamic properties

Journal of Physical Chemistry A

Volumn 106, Issue 10, 2002, Pages 2096-2103

  Shiomi, Daisuke ^a   Sato, Kazunobu ^a   Takui, Takeji ^a  

^a Osaka Prefecture University   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

MAGNETIC ENTROPY;

ANTIFERROMAGNETISM; MAGNETIC SUSCEPTIBILITY; MONTE CARLO METHODS; POLARIZATION; QUANTUM THEORY; SPECIFIC HEAT;

FERRIMAGNETIC MATERIALS;

EID: 0037076118     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0124387     Document Type: Article

References (42)

1. For reviews of molecule-based magnetism, see: (a) Gatteschi, D., Kahn, O., Miller, J.S., Palacio, F., Eds. Molecular Magnetic Materials; Kluwer Academic: Dordrecht, Netherlands, 1991.
2. (b) Iwamura, H.; Miller, J.S. Mol. Cryst. Liq. Cryst. Sci. Technol. Sect. A 1993, 232, 233.
3. (c) Miller, J.S.; Epstein, A. J. Mol. Cryst. Liq. Cryst. Sci. Technol. Sect. A 1995, 271-274.
4. (d) Itoh, K.; Miller, J.S., Takui, T. Mol. Cryst. Liq. Cryst. Sci. Technol. Sect. A 1997, 305, 306.
5. (e) Kahn, O. Mol. Cryst. Liq. Cryst. Sci. Technol. Sect. A 1999, 334, 335.
6. (f) Lahti, P.M., Ed. Magnetic Properties of Organic Materials; Marcel Dekker: New York, 1999.
7. (g) Itoh, K., Kinoshita, M., Eds. Molecular Magnetism; Gordon and Breach: Amsterdam (Kodansha: Tokyo), 2000.
8. (a)Tamura, M.; Nakazawa, Y.; Shiomi, D.; Nozawa, K.; Hosokoshi, Y.; Ishikawa, M.; Takahashi, M.; Kinoshita, M. Chem. Phys. Lett. 1991, 186, 401.
9. (b) Nakazawa, Y.; Tamura, M.; Shirakawa, N.; Shiomi, D.; Takahashi, M.; Kinoshita, M.; Ishikawa, M. Phys. Rev. B 1992, 46, 8906.
10. Buchachenko, A.L. Dokl. Phys. Chem. (Transl. of Dokl. Akad. Nauk.) 1979, 244, 107.
11. For example, see: (a) Kahn, O.; Pei, Y.; Verdaguer, M.; Renard, J.P.; Sletten, J. J. Am. Chem. Soc. 1988, 110, 782.
12. (b) Caneschi, A.; Gatteschi, D.; Renard, J.P.; Rey, P.; Sessoli, R. Inorg. Chem. 1989, 28, 1976.
13. (c) Stumpf, H.O.; Ouahab, L.; Pei Y.; Bergerat, P.; Kahn, O. J. Am. Chem. Soc. 1994, 116, 3866.
14. (d) Hagiwara, M.; Minami, K.; Narumi, Y.; Tatani, K.; Kindo, K. J. Phys. Soc. Jpn. 1998, 67, 2209.
15. Hagiwara, M.; Narumi, Y.; Minami, K.; Tatani, K.; Kindo, K. J. Phys. Soc. Jpn. 1999, 68, 2214.
16. Izuoka, A.; Fukada, M.; Kumai, R.; Itakura, M.; Hikami, S.; Sugawara, T. J. Am. Chem. Soc. 1994, 116, 2609.
17. Shiomi, D.; Nishizawa, M.; Sato, K.; Takui, T.; Itoh, K.; Sakurai, H.; Izuoka, A.; Sugawara, T. J. Phys. Chem. B 1997, 101, 3342.
18. Nishizawa, M.; Shiomi, D.; Sato, K.; Takui, T.; Itoh, K.; Sawa, H.; Kato, R.; Sakurai, H.; Izuoka, A.; Sugawara, T. J. Phys. Chem. B 2000, 104, 503.
19. Shiomi, D.; Sato, K.; Takui, T. J. Phys. Chem. B 2000, 104, 1961.
20. Shiomi, D.; Sato, K.; Takui, T. J. Phys. Chem. B 2001, 105, 2932.
21. Shiomi, D.; Nishizawa, M.; Sato, K.; Mito, M.; Takeda, K.; Takui, T. Mol. Cryst. Liq. Cryst. Sci. Technol. Sect. A, in press.
22. Lieb, E.; Mattis, D. J. Math. Phys. 1962, 3, 749.
23. Kolezhuk, A.K.; Mikeska, H.-J.; Yamamoto, S. Phys. Rev. B 1997, 55, R3336.
24. Yamamoto, S.; Brehmer, S.; Mikeska, H.-J. Phys. Rev. B 1998, 57, 13610.
25. Yamamoto, S.; Fukui, T. Phys. Rev. B 1998, 57, R14008.
26. Maisinger, K.; Schollwock, U.; Brehmer, S.; Mikeska, H.-J.; Yamamoto, S. Phys. Rev. B 1998, 58, R5908.
27. Yamamoto, S.; Sakai, T. J. Phys. Soc. Jpn. 1998, 67, 3711.
28. Yamamoto, S. Phys. Rev. B 1999, 59, 1024.
29. Sakai, T.; Yamamoto, S. Phys. Rev. B 1999, 60, 4053.
30. Yamamoto, S. Phys. Rev. B 2000, 61, R842.
31. Yamamoto, S. J. Phys. Soc. Jpn. 2000, 69, 2324.
32. Troyer, M.; Ammon, B.; Heeb, E. Caromel, D. Lecture Notes in Computer Science; Springer: Berlin, 1999; p 191.
33. Szabo, A.; Ostlund, N.S. Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory; Macmillan: Indianapolis, IN, 1982; Chapter 3.
34. Pati, S.K.; Ramasesha, S.; Sen, D. Phys. Rev. B 1997, 55, 8894.
35. 3, in the Hamiltonian (eq 1) on the thermodynamic properties will be discussed in a separate paper.
36. de Jongh, L.J.; Miedema, A.R. Adv. Phys. 1974, 23, 1.
37. McConnell, H.M. J. Chem. Phys. 1963, 39, 1910.
38. Awaga, K.; Sugano, T.; Kinoshita, M. Chem. Phys. Lett. 1987, 141, 540.
39. For example, see: Kahn, O. Molecular Magnetism; VCH: New York, 1993; p 307.
40. Drillon, M.; Belalche, M.; Legoll, P.; Aride, J.; Boukhari, A.; Moqine, A. J. Magn. Magn. Mater. 1993, 128, 83.
41. In ref 29, theoretical calculations of specific heat have been made for the vertex-sharing diamond structure using an Ising-type and a Heisenberg-type spin Hamiltonian. A couple of peaks in the C vs T curve have been found in the calculations. Nevertheless, the physical origin of the appearance of the two peaks has not been clarified in terms of magnetic entropy.
42. The topology of the antiferromagnetic couplings discussed in ref 29 is not exactly the same as ours in Figure la. The alternation of magnetic couplings in the former undergoes criss-cross coupling topology and twists along the chain.