Insulating state and the importance of the spin-orbit coupling in Ca3 CoRh O6

Physical Review B - Condensed Matter and Materials Physics

Volumn 75, Issue 24, 2007, Pages

  Wu, Hua ^a   Hu, Z ^a   Khomskii, D I ^a   Tjeng, L H ^a  

^a UNIVERSITY OF COLOGNE   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 34347374298     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.75.245118     Document Type: Article

References (46)

1. H. Fjellvåg, E. Gulbrandsen, S. Aasland, A. Olsen, and B. Hauback, J. Solid State Chem. JSSCBI 0022-4596 10.1006/jssc.1996.0224 124, 190 (1996).
2. S. Aasland, H. Fjellvåg, and B. Hauback, Solid State Commun. SSCOA4 0038-1098 10.1016/S0038-1098(96)00531-5 101, 187 (1997).
3. H. Kageyama, K. Yoshimura, K. Kosuge, H. Mitamura, and T. Goto, J. Phys. Soc. Jpn. JUPSAU 0031-9015 10.1143/JPSJ.66.1607 66, 1607 (1997).
4. A. Maignan, C. Michel, A. C. Masset, C. Martin, and B. Raveau, Eur. Phys. J. B EPJBFY 1434-6028 10.1007/s100510051169 15, 657 (2000).
5. H. Kageyama, K. Yoshimura, K. Kosuge, M. Azuma, M. Takano, H. Mitamura, and T. Goto, J. Phys. Soc. Jpn. JUPSAU 0031-9015 10.1143/JPSJ.66.3996 66, 3996 (1997).
6. B. Martínez, V. Laukhin, M. Hernando, J. Fontcuberta, M. Parras, and J. M. González-Calbet, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.64.012417 64, 012417 (2001).
7. B. Raquet, M. N. Baibich, J. M. Broto, H. Rakoto, S. Lambert, and A. Maignan, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.104442 65, 104442 (2002).
8. S. Rayaprol, K. Sengupta, and E. V. Sampathkumaran, Solid State Commun. SSCOA4 0038-1098 10.1016/S0038-1098(03)00618-5 128, 79 (2003).
9. V. Hardy, S. Lambert, M. R. Lees, and D. McK. Paul, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.68.014424 68, 014424 (2003).
10. A. Maignan, S. Hébert, C. Martin, and D. Flahaut, Mater. Sci. Eng., B MSBTEK 0921-5107 10.1016/S0921-5107(03)00183-1 104, 121 (2003).
11. A. Maignan, V. Hardy, S. Hébert, M. Drillon, M. R. Lees, O. Petrenko, D. Mc K. Paul, and D. Khomskii, J. Mater. Chem. JMACEP 0959-9428 10.1039/b316717h 14, 1231 (2004).
12. E. V. Sampathkumaran, N. Fujiwara, S. Rayaprol, P. K. Madhu, and Y. Uwatoko, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.014437 70, 014437 (2004).
13. D. Flahaut, A. Maignan, S. Hébert, C. Martin, R. Retoux, and V. Hardy, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.094418 70, 094418 (2004).
14. T. Sekimoto, S. Noguchi, and T. Ischida, J. Phys. Soc. Jpn. JUPSAU 0031-9015 10.1143/JPSJ.73.3217 73, 3217 (2004).
15. V. Hardy, D. Flahaut, M. R. Lees, and O. A. Petrenko, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.214439 70, 214439 (2004).
16. K. Takubo, T. Mizokawa, S. Hirata, J.-Y. Son, A. Fujimori, D. Topwal, D. D. Sarma, S. Rayaprol, and E.-V. Sampathkumaran, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.073406 71, 073406 (2005).
17. M.-H. Whangbo, D. Dai, H.-J. Koo, and S. Jobic, Solid State Commun. SSCOA4 0038-1098 10.1016/S0038-1098(02)00872-4 125, 413 (2003).
18. R. Vidya, P. Ravindran, H. Fjellvåg, A. Kjekshus, and O. Eriksson, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.91.186404 91, 186404 (2003).
19. V. Eyert, C. Laschinger, T. Kopp, and R. Frésard, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2003.12.105 385, 249 (2004).
20. R. Frésard, C. Laschinger, T. Kopp, and V. Eyert, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.140405 69, 140405 (R) (2004).
21. D. Dai and M.-H. Whangbo, Inorg. Chem. INOCAJ 0020-1669 10.1021/ic050185g 44, 4407 (2005).
22. A. Villesuzanne and M.-H. Whangbo, Inorg. Chem. INOCAJ 0020-1669 10.1021/ic0508775 44, 6339 (2005).
23. H. Wu, M. W. Haverkort, Z. Hu, D. I. Khomskii, and L. H. Tjeng, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.95.186401 95, 186401 (2005).
24. Y. B. Kudasov, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.96. 027212 96, 027212 (2006).
25. S. Niitaka, H. Kageyama, M. Kato, K. Yoshimura, and K. Kosuge, J. Solid State Chem. JSSCBI 0022-4596 10.1006/jssc.1999.8319 146, 137 (1999).
26. S. Niitaka, H. Kageyama, K. Yoshimura, K. Kosuge, S. Kawano, N. Aso, A. Mitsuda, H. Mitamura, and T. Goto, J. Phys. Soc. Jpn. JUPSAU 0031-9015 10.1006/jssc.1999.8319 70, 1222 (2001).
27. S. Niitaka, K. Yoshimura, K. Kosuge, M. Nishi, and K. Kakurai, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.87.177202 87, 177202 (2001).
28. E. V. Sampathkumaran and A. Niazi, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.180401 65, 180401 (R) (2002).
29. M. J. Davis, M. D. Smith, and H.-C. zur Loye, J. Solid State Chem. JSSCBI 0022-4596 10.1016/S0022-4596(03)00102-6 173, 122 (2003).
30. M. Loewenhaupt, W. Schäfer, A. Niazi, and E. V. Sampathkumaran, Europhys. Lett. EULEEJ 0295-5075 10.1209/epl/i2003-00542-5 63, 374 (2003).
31. S. Niitaka, K. Yoshimura, K. Kosuge, K. Mibu, H. Mitamura, and T. Goto, J. Magn. Magn. Mater. JMMMDC 0304-8853 10.1016/S0304-8853(02)00102-6 260, 48 (2003).
32. V. Eyert, U. Schwingenschlögl, C. Hackenberger, T. Kopp, R. Frésard, and U. Eckern, e-print arXiv:cond-mat/0509374.
33. V. I. Anisimov, J. Zaanen, and O. K. Andersen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.44.943 44, 943 (1991).
34. V. I. Anisimov, I. V. Solovyev, M. A. Korotin, M. T. Czyzyk, and G. A. Sawatzky, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.48.16929 48, 16929 (1993).
35. P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka, and J. Luitz, http://www.wien2k.at
36. I. V. Solovyev, A. I. Liechtenstein, and K. Terakura, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.80.5758 80, 5758 (1998).
37. J. Kuneš, H. Rosner, D. Kasinathan, C. O. Rodriguez, and W. E. Pickett, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.68.115101 68, 115101 (2003).
38. I. I. Mazin and V. I. Anisimov, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.55.12822 55, 12822 (1997).
39. I. Leonov, A. N. Yaresko, V. N. Antonov, M. A. Korotin, and V. I. Anisimov, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.93.146404 93, 146404 (2004).
40. H.-T. Jeng, G. Y. Guo, and D. J. Huang, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.93.156403 93, 156403 (2004).
41. M. Cococcioni and S. de Gironcoli, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.035105 71, 035105 (2005).
42. Using LSDA+U+SOC calculations for two configuration states of the high-spin Co2+ ions in Ca3 CoRh O6, i.e., the minority-spin d0 d2 (the ground state, see more in the main text) and d0 d-2 (a metastable state), we obtained the total-energy difference of 142 meV/Co between them, which is two times the SOC constant. Then, the SOC constant is calculated to be 71 meV. This is a commonly accepted value and agrees well with a Hartree-Fock value of 66 meV (M. W. Haverkort, Ph.D. thesis, University of Cologne, 2005; http://xxx.lanl.gov/ abs/cond-mat/0505214).
43. J. Zaanen, G. A. Sawatzky, and J. W. Allen, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.55.418 55, 418 (1985).
44. Z. Hu (unpublished); see also the presentation TT 25.96 at the Spring Meeting of The German Physical Society, March 2006 (unpublished), website: http://www.dpg-tagung.de/archive/2006/dresden//t25.pdf.
45. Note also that our previous prediction of a huge orbital moment in the isostructural Ca3 Co2 O6 (Ref.) was already confirmed experimentally [T. Burnus, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.74.245111 74, 245111 (2006)].
46. J. B. Goodenough, in Magnetism and the Chemical Bond (Interscience Publishers, New York-London, 1963).