Uniform spin-chain physics arising from N-C-N bridges in CuNCN, the nitride analog of the copper oxides

Physical Review B - Condensed Matter and Materials Physics

Volumn 81, Issue 2, 2010, Pages

  Tsirlin, Alexander A ^a   Rosner, Helge ^a  

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

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77954765129     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.81.024424     Document Type: Article

References (68)

1. T. Giamarchi, Quantum Physics in One Dimension (Clarendon, Oxford, 2003). 10.1093/acprof:oso/9780198525004.001.0001
2. Y. Xia, P. Yang, Y. Sun, Y. Wu, B. Mayers, B. Gates, Y. Yin, F. Kim, and H. Yan, Adv. Mater. (Weinheim, Ger.) 15, 353 (2003). 10.1002/adma.200390087
3. V. J. Emery, Phys. Rev. Lett. 58, 2794 (1987). 10.1103/PhysRevLett.58. 2794
4. H. Rosner, H. Eschrig, R. Hayn, S.-L. Drechsler, and J. Málek, Phys. Rev. B 56, 3402 (1997). 10.1103/PhysRevB.56.3402
5. M. S. Hybertsen, E. B. Stechel, M. Schluter, and D. R. Jennison, Phys. Rev. B 41, 11068 (1990). 10.1103/PhysRevB.41.11068
6. K. M. Kojima, Y. Fudamoto, M. Larkin, G. M. Luke, J. Merrin, B. Nachumi, Y. J. Uemura, N. Motoyama, H. Eisaki, S. Uchida, K. Yamada, Y. Endoh, S. Hosoya, B. J. Sternlieb, and G. Shirane, Phys. Rev. Lett. 78, 1787 (1997). 10.1103/PhysRevLett.78.1787
7. T. Ami, M. K. Crawford, R. L. Harlow, Z. R. Wang, D. C. Johnston, Q. Huang, and R. W. Erwin, Phys. Rev. B 51, 5994 (1995). 10.1103/PhysRevB.51.5994
8. D. L. Huber and J. S. Semura, Phys. Rev. 182, 602 (1969). 10.1103/PhysRev.182.602
9. D. A. Krueger, Phys. Rev. B 3, 2348 (1971). 10.1103/PhysRevB.3.2348
10. A. V. Sologubenko, E. Felder, K. Giannó, H. R. Ott, A. Vietkine, and A. Revcolevschi, Phys. Rev. B 62, R6108 (2000). 10.1103/PhysRevB.62.R6108 (Pubitemid 32366500)
11. 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
12. T. Masuda, A. Zheludev, A. Bush, M. Markina, and A. Vasiliev, Phys. Rev. Lett. 92, 177201 (2004). 10.1103/PhysRevLett.92.177201
13. T. Masuda, A. Zheludev, B. Roessli, A. Bush, M. Markina, and A. Vasiliev, Phys. Rev. B 72, 014405 (2005). 10.1103/PhysRevB.72.014405
14. B. J. Gibson, R. K. Kremer, A. V. Prokofiev, W. Assmus, and G. J. McIntyre, Physica B 350, e253 (2004). 10.1016/j.physb.2004.03.064 (Pubitemid 41066540)
15. M. Enderle, C. Mukherjee, B. Fåk, R. K. Kremer, J.-M. Broto, H. Rosner, S.-L. Drechsler, J. Richter, J. Malek, A. Prokofiev, W. Assmus, S. Pujol, J.-L. Raggazzoni, H. Rakoto, M. Rheinstädter, and H. M. Rønnow, Europhys. Lett. 70, 237 (2005), and references therein. 10.1209/epl/i2004-10484-x (Pubitemid 40553469)
16. S.-L. Drechsler, O. Volkova, A. N. Vasiliev, N. Tristan, J. Richter, M. Schmitt, H. Rosner, J. Málek, R. Klingeler, A. A. Zvyagin, and B. Büchner, Phys. Rev. Lett. 98, 077202 (2007). 10.1103/PhysRevLett.98.077202
17. Y. Tarui, Y. Kobayashi, and M. Sato, J. Phys. Soc. Jpn. 77, 043703 (2008). 10.1143/JPSJ.77.043703
18. S. Park, Y. J. Choi, C. L. Zhang, and S.-W. Cheong, Phys. Rev. Lett. 98, 057601 (2007). 10.1103/PhysRevLett.98.057601 (Pubitemid 46198297)
19. Y. Naito, K. Sato, Y. Yasui, Y. Kobayashi, Y. Kobayashi, and M. Sato, J. Phys. Soc. Jpn. 76, 023708 (2007). 10.1143/JPSJ.76.023708
20. A. S. Moskvin and S.-L. Drechsler, Phys. Rev. B 78, 024102 (2008). 10.1103/PhysRevB.78.024102
21. A. S. Moskvin and S.-L. Drechsler, EPL 81, 57004 (2008). 10.1209/0295-5075/81/57004
22. A. S. Moskvin, Y. D. Panov, and S.-L. Drechsler, Phys. Rev. B 79, 104112 (2009). 10.1103/PhysRevB.79.104112
23. M. Schmitt, O. Janson, M. Schmidt, S. Hoffmann, W. Schnelle, S.-L. Drechsler, and H. Rosner, Phys. Rev. B 79, 245119 (2009). 10.1103/PhysRevB.79. 245119
24. M. G. Banks, R. K. Kremer, C. Hoch, A. Simon, B. Ouladdiaf, J.-M. Broto, H. Rakoto, C. Lee, and M.-H. Whangbo, Phys. Rev. B 80, 024404 (2009). 10.1103/PhysRevB.80.024404
25. X. Liu, M. A. Wankeu, H. Lueken, and R. Dronskowski, Z. Naturforsch. B: Chem. Sci. 60, 593 (2005).
26. X. Liu, R. Dronskowski, R. K. Kremer, M. Ahrens, C. Lee, and M.-H. Whangbo, J. Phys. Chem. C 112, 11013 (2008). 10.1021/jp8007199
27. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992). 10.1103/PhysRevB.45.13244
28. K. Koepernik and H. Eschrig, Phys. Rev. B 59, 1743 (1999). 10.1103/PhysRevB.59.1743
29. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
30. P. E. Blöchl, Phys. Rev. B 50, 17953 (1994) 10.1103/PhysRevB.50. 17953
31. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). 10.1103/PhysRevB.59.1758
32. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996) 10.1016/0927-0256(96)00008-0
33. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996). 10.1103/PhysRevB.54.11169
34. A. A. Tsirlin and H. Rosner, Phys. Rev. B 79, 214416 (2009). 10.1103/PhysRevB.79.214416
35. O. Gunnarsson, O. K. Andersen, O. Jepsen, and J. Zaanen, Phys. Rev. B 39, 1708 (1989). 10.1103/PhysRevB.39.1708
36. O. K. Andersen, Z. Pawlowska, and O. Jepsen, Phys. Rev. B 34, 5253 (1986). 10.1103/PhysRevB.34.5253
37. W. E. A. Lorenz, R. O. Kuzian, S.-L. Drechsler, W.-D. Stein, N. Wizent, G. Behr, J. Málek, U. Nitzsche, H. Rosner, A. Hiess, W. Schmidt, R. Klingeler, M. Loewenhaupt, and B. Büchner, EPL 88, 37002 (2009). 10.1209/0295-5075/88/37002
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. O. Janson, J. Richter, and H. Rosner, Phys. Rev. Lett. 101, 106403 (2008). 10.1103/PhysRevLett.101.106403
41. N. Marzari and D. Vanderbilt, Phys. Rev. B 56, 12847 (1997). 10.1103/PhysRevB.56.12847
42. H. Eschrig and K. Koepernik, Phys. Rev. B 80, 104503 (2009). 10.1103/PhysRevB.80.104503
43. P. Kroll, R. Riedel, and R. Hoffmann, Phys. Rev. B 60, 3126 (1999). 10.1103/PhysRevB.60.3126
44. V. V. Mazurenko, S. L. Skornyakov, A. V. Kozhevnikov, F. Mila, and V. I. Anisimov, Phys. Rev. B 75, 224408 (2007). 10.1103/PhysRevB.75.224408
45. FM.
46. The contribution of the Cu 3 d x 2 - y 2 orbital amounts to α 2 = 0.444, while each of the four second-neighbor nitrogens contributes to the Wannier function with the coefficient of β 2 2 = 0.044.
47. M. T. Czyszk and G. A. Sawatzky, Phys. Rev. B 49, 14211 (1994). 10.1103/PhysRevB.49.14211
48. V. I. Anisimov, I. V. Solovyev, M. A. Korotin, M. T. Czyzyk, and G. A. Sawatzky, Phys. Rev. B 48, 16929 (1993). 10.1103/PhysRevB.48.16929
49. A. G. Petukhov, I. I. Mazin, L. Chioncel, and A. I. Lichtenstein, Phys. Rev. B 67, 153106 (2003). 10.1103/PhysRevB.67.153106
50. E. R. Ylvisaker, W. E. Pickett, and K. Koepernik, Phys. Rev. B 79, 035103 (2009). 10.1103/PhysRevB.79.035103
51. The low U d values lead to the reduction in the Cu magnetic moment, and the spin polarization gets slightly delocalized. This can enhance the long-range couplings that are not included in the model and show different energy contributions in different supercells. However, such couplings are "dummy" and do not appear in the TB model. Then, they should not be included in the resulting spin model as well.
52. S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, and A. P. Sutton, Phys. Rev. B 57, 1505 (1998). 10.1103/PhysRevB.57.1505
53. - 2. Then, the reliability of the resulting total energies might be questionable.
54. 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
55. d = 5 eV.
56. R. Zinke, S.-L. Drechsler, and J. Richter, Phys. Rev. B 79, 094425 (2009). 10.1103/PhysRevB.79.094425
57. C. L. Henley, Phys. Rev. Lett. 62, 2056 (1989). 10.1103/PhysRevLett.62. 2056
58. F. Sapiña, J. Rodríguez-Carvajal, M. J. Sanchis, R. Ibáñez, A. Beltrán, and D. Beltrán, Solid State Commun. 74, 779 (1990). 10.1016/0038-1098(90)90934-4
59. E. E. Kaul, H. Rosner, V. Yushankhai, J. Sichelschmidt, R. V. Shpanchenko, and C. Geibel, Phys. Rev. B 67, 174417 (2003). 10.1103/PhysRevB.67. 174417
60. H. J. Schulz, Phys. Rev. Lett. 77, 2790 (1996). 10.1103/PhysRevLett.77. 2790
61. A. W. Sandvik, Phys. Rev. Lett. 83, 3069 (1999), note that this study deals with AFM interchain coupling. We assume that the FM interchain coupling will lead to similar results at sufficiently small J. 10.1103/PhysRevLett.83. 3069
62. M. Skoulatos, J. P. Goff, C. Geibel, E. E. Kaul, R. Nath, N. Shannon, B. Schmidt, A. P. Murani, P. P. Deen, M. Enderle, and A. R. Wildes, EPL 88, 57005 (2009). 10.1209/0295-5075/88/57005
63. P. Sengupta, A. W. Sandvik, and R. R. P. Singh, Phys. Rev. B 68, 094423 (2003). 10.1103/PhysRevB.68.094423
64. T. Lancaster, S. J. Blundell, M. L. Brooks, P. J. Baker, F. L. Pratt, J. L. Manson, M. M. Conner, F. Xiao, C. P. Landee, F. A. Chaves, S. Soriano, M. A. Novak, T. P. Papageorgiou, A. D. Bianchi, T. Herrmannsdörfer, J. Wosnitza, and J. A. Schlueter, Phys. Rev. B 75, 094421 (2007). 10.1103/PhysRevB.75.094421
65. R. Nath, A. A. Tsirlin, H. Rosner, and C. Geibel, Phys. Rev. B 78, 064422 (2008). 10.1103/PhysRevB.78.064422
66. K. Zaghib, A. Mauger, J. B. Goodenough, F. Gendron, and C. M. Julien, Chem. Mater. 19, 3740 (2007). 10.1021/cm0710296 (Pubitemid 47210210)
67. 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
68. H. Xiang, X. Liu and R. Dronskowski, J. Phys. Chem. C 113, 18891 (2009). 10.1021/jp907458f