Electronic structure and magnetic properties of the spin-gap compound Cu2 ( PO3 ) 2 CH2: Magnetic versus structural dimers

Physical Review B - Condensed Matter and Materials Physics

Volumn 81, Issue 10, 2010, Pages

  Schmitt, M ^a   Gippius, A A ^a,b   Okhotnikov, K S ^b   Schnelle, W ^a   Koch, K ^a   Janson, O ^a   Liu, W ^a   Huang, Y H ^a   Skourski, Y ^c   Weickert, F ^a,c   Baenitz, M ^a   Rosner, H ^a  

^a MAX PLANCK INSTITUTE FOR CHEMICAL PHYSICS OF SOLIDS   (Germany)

^b MOSCOW STATE UNIVERSITY   (Russian Federation)

^c INSTITUTE OF ION BEAM PHYSICS AND MATERIALS RESEARCH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77954930328     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.81.104416     Document Type: Article

References (53)

1. D. C. Johnston, J. W. Johnson, D. P. Goshorn, and A. J. Jacobson, Phys. Rev. B 35, 219 (1987). 10.1103/PhysRevB.35.219
2. A. W. Garrett, S. E. Nagler, D. A. Tennant, B. C. Sales, and T. Barnes, Phys. Rev. Lett. 79, 745 (1997). 10.1103/PhysRevLett.79.745
3. R. Melzi, P. Carretta, A. Lascialfari, M. Mambrini, M. Troyer, P. Millet, and F. Mila, Phys. Rev. Lett. 85, 1318 (2000). 10.1103/PhysRevLett.85.1318
4. H. Rosner, R. R. P. Singh, W. H. Zheng, J. Oitmaa, S.-L. Drechsler, and W. E. Pickett, Phys. Rev. Lett. 88, 186405 (2002). 10.1103/PhysRevLett.88.186405
5. A. Bombardi, J. Rodriguez-Carvajal, S. DiMatteo, F. de Bergevin, L. Paolasini, P. Carretta, P. Millet, and R. Caciuffo, Phys. Rev. Lett. 93, 027202 (2004). 10.1103/PhysRevLett.93.027202
6. T. Masuda, A. Zheludev, A. Bush, M. Markina, and A. Vasiliev, Phys. Rev. Lett. 92, 177201 (2004). 10.1103/PhysRevLett.92.177201
7. A. A. Gippius, E. N. Morozova, A. S. Moskvin, A. V. Zalessky, A. A. Bush, M. Baenitz, H. Rosner, and S.-L. Drechsler, Phys. Rev. B 70, 020406 (R) (2004). 10.1103/PhysRevB.70.020406
8. S.-L. Drechsler, J. Málek, J. Richter, A. S. Moskvin, A. A. Gippius, and H. Rosner, Phys. Rev. Lett. 94, 039705 (2005). 10.1103/PhysRevLett. 94.039705 (Pubitemid 40607342)
9. T. Masuda, A. Zheludev, A. Bush, M. Markina, and A. Vasiliev, Phys. Rev. Lett. 94, 039706 (2005). 10.1103/PhysRevLett.94.039706
10. A. A. Tsirlin and H. Rosner, Phys. Rev. B 79, 214416 (2009). 10.1103/PhysRevB.79.214416
11. H. Kageyama, T. Kitano, N. Oba, M. Nishi, S. Nagai, K. Hirota, L. Vicitu, J. B. Wiley, J. Yasuda, and Y. Baba, J. Phys. Soc. Jpn. 74, 1702 (2005). 10.1143/JPSJ.74.1702 (Pubitemid 40941044)
12. H. Kageyama, J. Yasuda, T. Kitano, K. Totsuka, Y. Narumi, H. Hagiwara, K. Kindo, Y. Baba, N. Oba, and Y. Ajiro, J. Phys. Soc. Jpn. 74, 3155 (2005). 10.1143/JPSJ.74.3155 (Pubitemid 41810941)
13. K. Barthelet, M. Nogues, D. Riou, and G. Ferey, Chem. Mater. 14, 4910 (2002). 10.1021/cm021146v
14. Y. Miura, R. Hirai, Y. Kobayashi, and M. Sato, J. Phys. Soc. Jpn. 75, 084707 (2006). 10.1143/JPSJ.75.084707
15. H. Koo and M.-H. Whangbo, Inorg. Chem. 47, 128 (2008). 10.1021/ic701153z
16. S. Derakhshan, H. L. Cuthbert, J. E. Greedan, B. Rahaman, and T. Saha-Dasgupta, Phys. Rev. B 76, 104403 (2007). 10.1103/PhysRevB.76.104403
17. D. A. Tennant, S. E. Nagler, A. W. Garrett, T. Barnes, and C. C. Torardi, Phys. Rev. Lett. 78, 4998 (1997). 10.1103/PhysRevLett.78.4998
18. See supplementary material at http://link.aps.org/supplemental/10.1103/ PhysRevB.81.104416 for the full crystallographic data.
19. D. Eckert, R. Grössinger, M. Doerr, F. Fischer, A. Handstein, D. Hinz, H. Siegel, P. Verges, and K.-H. Müller, Physica B 294-295, 705 (2001). 10.1016/S0921-4526(00)00748-1 (Pubitemid 32263818)
20. K. Koepernik and H. Eschrig, Phys. Rev. B 59, 1743 (1999). 10.1103/PhysRevB.59.1743
21. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992). 10.1103/PhysRevB.45.13244
22. H. Eschrig, K. Koepernik, and I. Chaplygin, J. Solid State Chem. 176, 482 (2003). 10.1016/S0022-4596(03)00274-3
23. A. I. Liechtenstein, V. I. Anisimov, and J. Zaanen, Phys. Rev. B 52, R5467 (1995). 10.1103/PhysRevB.52.R5467
24. K. Koch, R. O. Kuzian, K. Koepernik, I. V. Kondakova, and H. Rosner, Phys. Rev. B 80, 125113 (2009). 10.1103/PhysRevB.80.125113
25. K. Koch, Ph.D. thesis, University of Technology Dresden, 2009.
26. A. F. Albuquerque, F. Alet, P. Corboz, P. Dayal, A. Feiguin, S. Fuchs, L. Gamper, E. Gull, S. Gürtler, A. Honecker, R. Igarashi, M. Körner, A. Kozhevnikov, A. Läuchli, S. R. Manmana, M. Matsumoto, I. P. McCulloch, F. Michel, R. M. Noack, G. Pawlowski, L. Pollet, T. Pruschke, U. Schollwöck, S. Todo, S. Trebst, M. Troyer, P. Werner, and S. Wessel, J. Magn. Magn. Mater. 310, 1187 (2007). 10.1016/j.jmmm.2006.10.304
27. B. Bleaney and K. D. Bowers, Proc. R. Soc. London, Ser. A 214, 451 (1952). 10.1098/rspa.1952.0181
28. T. Shimizu, J. Phys. Soc. Jpn. 62, 772 (1993). 10.1143/JPSJ.62.772
29. T. Shimizu, J. Phys. Soc. Jpn. 62, 779 (1993). 10.1143/JPSJ.62.779
30. K. Hanzawa, J. Phys. Soc. Jpn. 62, 3302 (1993). 10.1143/JPSJ.62.3302
31. T. Imai, E. A. Nytko, B. M. Bartlett, M. P. Shores, and D. G. Nocera, Phys. Rev. Lett. 100, 077203 (2008). 10.1103/PhysRevLett.100.077203 (Pubitemid 351393551)
32. E. Ehrenfreund, E. Rybaczewski, A. Garito, and A. Heeger, Phys. Rev. B 7, 421 (1973). 10.1103/PhysRevB.7.421
33. S. Sachdev, Phys. Rev. B 50, 13006 (1994). 10.1103/PhysRevB.50.13006
34. A. W. Sandvik, Phys. Rev. B 52, R9831 (1995). 10.1103/PhysRevB.52.R9831
35. K. Ishida, Y. Kitaoka, Y. Tokunaga, S. Matsumoto, K. Asayama, M. Azuma, Z. Hiroi, and M. Takano, Phys. Rev. B 53, 2827 (1996). 10.1103/PhysRevB.53.2827
36. A. Gippius, A. Moskvin, M. Baenitz, S.-L. Drechsler, E. Morozova, and H. Otto, Europhys. Lett. 63, 282 (2003). 10.1209/epl/i2003-00516-1 (Pubitemid 36891827)
37. R. Nath, A. V. Mahajan, N. Büttgen, C. Kegler, A. Loidl, and J. Bobroff, Phys. Rev. B 71, 174436 (2005). 10.1103/PhysRevB.71.174436 (Pubitemid 43285285)
38. M. D. Johannes, J. Richter, S.-L. Drechsler, and H. Rosner, Phys. Rev. B 74, 174435 (2006). 10.1103/PhysRevB.74.174435 (Pubitemid 44866632)
39. O. Janson, R. O. Kuzian, S.-L. Drechsler, and H. Rosner, Phys. Rev. B 76, 115119 (2007). 10.1103/PhysRevB.76.115119
40. M. Schmitt, S. Gerlach, O. Janson, M. Schmidt, W. Schnelle, J. Richter, and H. Rosner (unpublished).
41. eff = 4 - 5 eV.
42. J. Kanamori, Prog. Theor. Phys. 17, 177 (1957). 10.1143/PTP.17.177
43. We obtained J ⊥ by averaging the calculated individual exchange integrals. All calculated individual contributions are of similar size between 1 and 2 meV, but have a rather large error bar (∼ 50 %) due to the small energy differences and the computationally limited size of supercells.
44. P. Pyykkö, Mol. Phys. 99, 1617 (2001). 10.1080/00268970110069010 (Pubitemid 35236386)
45. This shift in U is code independent. Although a local orbital and a plane-wave code need different absolute values for U to describe the EFG or the exchange J due to their different basis implementation, the shift in U for both basis schemes is basically the same.
46. K. Koch, M. Schmitt, K. Koepernik, and H. Rosner (unpublished).
47. - (t) = χ (t) J 1 b / N g 2 μ B 2 and t = k B T / J from Ref..
48. For the fit, we used the parametrized solutions for the AF-AF (Ref.) and the FM-AF (Ref.) alternating chain models.
49. We measured additional magnetization curves with pulses up to 16 and 32 T. Although the 16 T curve could be perfectly fitted to the low-field SQUID data, the 32 T curve again showed similar discrepancies to the SQUID data as the 60 T data.
50. The theoretical curve for the coupled AHC model provides an estimate for the saturation field of μ 0 H S ≈ 110 T, which unfortunately is out of reach with the present experimental setup.
51. D. C. Johnston, R. K. Kremer, M. Troyer, X. Wang, A. Klümper, S. L. Bud'ko, A. F. Panchula, and P. C. Canfield, Phys. Rev. B 61, 9558 (2000). 10.1103/PhysRevB.61.9558
52. T. Barnes, J. Riera, and D. A. Tennant, Phys. Rev. B 59, 11384 (1999). 10.1103/PhysRevB.59.11384
53. J. J. Borras-Almenar, E. Coronado, J. Curely, R. Georges, and J. C. Gianduzzo, Inorg. Chem. 33, 5171 (1994). 10.1021/ic00101a006