First-principles bottom-up study of 1D to 3D magnetic transformation in the copper pyrazine dinitrate S = 1/2 antiferromagnetic crystal

Inorganic Chemistry

Volumn 49, Issue 4, 2010, Pages 1750-1760

  Jornet Somoza, J ^a   Deumal, M ^a   RobbM , A ^b   Landee, C P ^c   Turnbul, M M ^c   Feyerherm, R ^d   Novoa, J J ^a  

^a UNIVERSITY OF BARCELONA   (Spain)

^b IMPERIAL COLLEGE LONDON   (United Kingdom)

^c CLARK UNIVERSITY   (United States)

^d HAHN MEITNER INSTITUT   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77249169805     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic902139h     Document Type: Article

References (65)

1. Mallah, T.; Theibaut, S.; Verdaguer, M.; Veillet, P. Science 1993, 262, 1554.
2. Coronado, E.; Galán-Mascarós, J. R.; Gómez- García, C. J.; Laukhin, V. Nature 2000, 408, 447.
3. Arcon, D.; Lappas, A.; Margadonna, S.; Prassides, K.; Ribera, E.; Veciana, J.; Rovira, C.; Henriques, R. T.; Almeida, M. Phys. Rev. B 1999, 60, 4191.
4. Deumal, M.; Bearpark, M. J.; Novoa, J. J.; Robb, M. A. J. Phys. Chem. A 2002, 106, 1299.
5. (a) Deumal, M.; Bearpark, M. J.; Robb, M. A.; Pontillon, Y.; Novoa, J. J. Chem.; Eur. J. 2004, 10, 6422
6. (b) Deumal, M.; Mota, F.; Bearpark, M. J.; Robb, M. A.; Novoa, J. J. Mol. Phys. 2006, 104, 857
7. (c) Jornet, J.; Deumal, M.; Ribas-Arĩno, J.; Bearpark, M. J.; Robb, M. A.; Hicks, R. G.; Novoa, J. J. Chem.; Eur. J. 2006, 12, 3995
8. (d) Shapiro, A.; Landee, C. P.; Turnbull, M. M.; Jornet, J.; Deumal, M.; Novoa, J. J.; Robb, M. A. J. Am. Chem. Soc. 2007, 129, 952
9. (a) Wind, P.; Guihéry, N.; Malrieu, J. P. Phys. Rev. B 1999, 59, 2556
10. (b) Moreira, I. P. R.; Illas, F.; Calzado, C. J.; Sanz, J. F.; Malrieu, J. P.; Ben Amor, N.; Maynau, D. Phys. Rev. B 1999, 59, R6593
11. (c) Mitani, M.; Mori, H.; Takano, Y.; Yamaki, D.; Yoshioka, Y.; Yamaguchi, K. J. Chem. Phys. 2000, 113, 4035
12. (d) Blanchet-Boiteux, C.; Mouesca, J. M. J. Phys. Chem. A 2000, 104, 2091
13. (e) Rodriguez-Fortea, A.; Alemany, P.; Alvarez, S.; Ruiz, E. Chem.; Eur. J. 2001, 7, 627
14. (f) Illas, F.; Moreira, I. D. R.; de Graaf, C.; Barone, V. Theor. Chem. Acc. 2000, 104, 265
15. (g) Kolczewski, C.; Fink, K.; Staemmler, V. Int. J. Quantum Chem. 2000, 76, 137
16. (a) Baker, G. A.; Rushbrooke, G. S.; Gilbert, H. E. Phys. Rev. A 1964, 135, 1272
17. (b) Duffy, W.; Barr, K. P. Phys. Rev. 1968, 165, 647
18. (c) Diederix, K. M.; Blöte, H. W. J.; Groen, J. P.; Klaassen, T. O.; Poulis, N. J. Phys. Rev. B 1979, 19 420
19. (d) Hall, J. W.; Marsh, W. E.; Weller, R. R.; Hatfield, W. E. Inorg. Chem. 1981, 20, 1033
20. (e) Hatfield, W. E. J. Appl. Phys. 1981, 52, 1985
21. (f) Coronado, E.; Drillon, M.; Fuertes, A.; Beltran, D.; Mosset, A.; Galy, J. J. Am. Chem. Soc. 1986, 108, 900
22. (g) Borrás-Almenar, J. J.; Coronado, E.; Curely, J.; Georges, R.; Gianduzzo, J. C. Inorg. Chem. 1994, 33, 5171
23. (h) Barnes, T.; Riera, J. Phys. Rev. B 1994, 50, 6817
24. Borrás-Almenar, J. J.; Clemente-Juan, J. M.; Coronado, E.; Lloret, F. Chem. Phys. Lett. 1997, 275, 79
25. (j) Barnes, T.; Riera, J.; Tennant, D. A. Phys. Rev. B 1999, 59, 11384
26. (k) Borrás-Almenar, J. J.; Clemente-Juan, J. M.; Coronado, E.; Tsukerblat, B. S. Inorg. Chem. 1999, 38, 6081
27. (l) Borrás-Almenar, J. J.; Clemente-Juan, J. M.; Coronado, E.; Tsukerblat, B. S. J. Comput. Chem. 2001, 22, 985
28. Bonner, J. C.; Fisher, M. E. Phys. Rev. 1964, 135, A640.
29. Losee, D. B.; Richardson, H. W.; Hatfield, W. E. J. Chem. Phys. 1973, 59, 3600.
30. Mennenga, G.; de Jongh, L. J.; Huiskamp, W. L.; Reedijk, J. J. Magn. Magn. Mater. 1984, 44, 89.
31. Hammar, P. R.; Stone, M. B.; Reich, D. H.; Broholm, C.; Gibson, P. J.; Turnbull, M. M.; Landee, C. P.; Oshikawa, M. Phys. Rev. B 1999, 59, 1008.
32. Lancaster, T.; Blundell, S. J.; Brooks, M. L.; Baker, P. J.; Pratt, F. L.; Manson, J. L.; Landee, C. P.; Baines, C. Phys. Rev. B 2006, 73, 020410(R).
33. Sachdev, S. In Dynamical Properties of Unconventional Magnetic Systems; Skjeltorp, A. T., Sherrington, D., Eds.; NATO Advanced Science Institute Series E349; Kluwer: Dordrecht, The Netherlands, 1998.
34. (a) Becke, A. D. Phys. Rev. A 1988, 38, 3098
35. (b) Lee, C.; Yang, W.; Parr, R.G. Phys. Rev. B 1988, 37, 785
36. (c) Becke, A. D. J. Chem. Phys. 1993, 98, 5648
37. Schafer, A.; Horn, H.; Ahlrichs, R. J. Chem. Phys. 1992, 97, 2751.
38. (a) Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213
39. (b) Francl, M. M.; Pietro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; DeFrees, D. J.; Pople, J. A. J. Chem. Phys. 1982, 77, 3654
40. (a) Noodlemann, L. J. Chem. Phys. 1981, 74, 5737
41. (b) Noodlemann, L. Chem. Phys. 1986, 109, 131
42. (a) Ribas-Arĩno, J.; Novoa, J. J.; Miller, J. S. J. Mater. Chem. 2006, 16, 2600
43. (b) Ruiz, E.; Alvarez, S.; Cano, J.; Polo, V. J. Chem. Phys. 2005, 123, 164110
44. (c) Adamo, C.; Barone, V.; Bencini, A.; Broer, R.; Filatov, M.; Harrison, N. M.; Illas, F.; Malrieu, J. P.; Moreira, I. P. R. J. Chem. Phys. 2006, 124, 107101
45. Frisch, M. J.; et al. Gaussian-03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
46. Roisnel, T.; Rodríguez-Carvajal, J. In Materials Science Forum, Proceedings of the Seventh European Powder Diffraction Conference (EPDIC 7), Barcelona, Spain, 2007; Delhez, R., Mittenmeijer, E. J., Eds.; Trans Tech Publications: Zurich, Switzerland, 2000; pp 118-123.
47. Kittel, C. Introduction to Solid State Physics, 7th ed.; John Wiley & Sons, Inc.: New York, 1996
48. (a) Richardson, H. W.; Wasson, J. R.; Hatfield, W. E. Inorg. Chem. 1977, 16, 484
49. (b) Hong, D. M.; Wei, H. H.; Chang, K. H.; Lee, G. H.; Wang, Y. Polyhedron 1998, 17, 3565
50. (c) Haynes, J. S.; Sams, J. R.; Thompson, R. C. Can. J. Chem. 1988, 66, 2079
51. (d) Haynes, J. S.; Rettig, S. J.; Sams, J. R.; Thompson, R. C.; Trotter, J. Can. J. Chem. 1987, 65, 420
52. (e) Belaiche, M.; Benhammou, M.; Drillon, M.; Derory, A.; Soufiaoui, M. Chem. Phys. Lett. 2004, 395, 75
53. (f) Awwadi, F. F.; Landee, C. P.; Turnbull, M. M.; Twamley, B.; Wells, B. M. Polyhedron 2005, 24, 2153
54. For Cu(2, 5-dimethylpyrazine)Cl2, magnetic data are fitted to 2Jintra=-20K=-13.9 cm-1, and 2J0inter=-4K=-2.8 cm-1 with J0/J=0.20. See: Awwadi, F. F.; Landee, C. P.; Turnbull, M. M.; Twamley, B.; Wells, B. M. Polyhedron 2005, 24, 2153For Cu(2, 5-dimethylpyrazine)Br2, larger values of J exchange interaction are found. Turnbull, M.M. Private communication. Notice that, because Cu2+-Cl-3 3 3 Cl-Cu2+ and Cu2+-Br-3 3 3 Br-Cu2+ magnetic interactions depend on the distance and orientation of the interacting fragments, some of them are strong and others can be very weak.
55. Sengupta, P.; Sandvik, A. W.; Singh, R. R. P. Phys. Rev. B 2003, 68, 094423.
56. (a) Frischmuth, B.; Ammon, B.; Troyer, M. Phys. Rev. B 1996, 54, R3714
57. (b) Greven, M.; Birgeneau, R. J.; Wiese, U.-J. Phys. Rev. Lett. 1996, 77, 1865
58. (c) Barnes, T.; Dagotto, E.; Riera, J.; Swanson, E. S. Phys. Rev. B 1993, 47, 3196
59. (d) Dagotto, E.; Riera, J.; Scalapino, D. Phys. Rev. B 1992, 45, 5744
60. (e) White, S. R.; Noack, R. M.; Scalapino, D. J. Phys. Rev. Lett. 1994, 73, 886
61. (f) Troyer, M.; Tsunetsugu, H.; Würtz, D. Phys. Rev. B 1994, 50, 13515
62. (g) Barnes, T.; Riera, J. Phys. Rev. B 1994, 50, 6817
63. (h) Dagotto, E. D.; Rice, T. M. Science 1996, 271, 618(h)
64. The relative stability between the lowest-energy states of a given multiplicity increases as S is increased; that is, ELS(S=0). The formation of bands (states separated by energy gaps smaller than the thermal energy) is observed when large enough chains are used in the computations
65. de Jongh, L. J.; Miedema, A. R. Adv. Phys. 1974, 23, 1.