Density functional theory analysis of the interplay between Jahn-Teller instability, uniaxial magnetism, spin arrangement, metal-metal interaction, and spin-orbit coupling in Ca3CoMO6 (M = Co, Rh, Ir)

Inorganic Chemistry

Volumn 50, Issue 5, 2011, Pages 1758-1766

  Zhang, Yuemei ^a   Kan, Erjun ^a   Xiang, Hongjun ^b   Villesuzanne, Antoine ^c   Whangbo, Myung Hwan ^a  

^a NORTH CAROLINA STATE UNIVERSITY   (United States)

^b FUDAN UNIVERSITY   (China)

^c UNIVERSITÉ DE BORDEAUX   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 79952254271     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic1022278     Document Type: Article

References (54)

1. Dai, D. and Whangbo, M.-H. Inorg. Chem. 2005, 44, 4407
2. Kugel, K. I. and Khomskii, D. I. Sov. Phys. Usp. 1982, 25, 231
3. Bersuker, I. B. The Jahn-Teller Effect; Cambridge University Press: 2006.
4. Reiff, W. M., LaPointe, A. M., and Witten, E. H. J. Am. Chem. Soc. 2004, 126, 10206
5. Reiff, W. M., Schulz, C. E., Whangbo, M.-H., Seo, J. I., Lee, Y. S., Potratz, G. R., Spicer, C. W., and Girolami, G. S. J. Am. Chem. Soc. 2009, 131, 404
6. Zhang, Y., Xiang, H. J., and Whangbo, M.-H. Phys. Rev. B 2009, 79, 054432
7. Zubkov, V. G., Bazuev, G. V., Tyutyunnik, A. P., and Berger, I. F. J. Solid State Chem. 2001, 160, 293
8. Choi, Y. J., Yi, H. T., Lee, S., Huang, Q., Kiryukhin, V., and Cheong, S.-W. Phys. Rev. Lett. 2008, 100, 047601
9. Fjellvåg, H., Gulbrandsen, E., Åasland, S., Olsen, A., and Hauback, B. C. J. Solid State Chem. 1996, 124, 190
10. Niitaka, S., Kageyama, H., Kato, M., Yoshimura, K., and Kosuge, K. J. Solid State Chem. 1999, 146, 137
11. Kageyama, H., Yoshimura, K., and Kosuge, K. J. Solid State Chem. 1998, 140, 14
12. Darriet, J. and Subramanian, M. A. J. Mater. Chem. 1995, 5, 543
13. Perez-Mato, J. M., Zakhour-Nakhl, M., Weill, F., and Darriet, J. J. Mater. Chem. 1999, 9, 2795
14. Stitzer, K. E., Darriet., J., and Zur Loye, H. -C. Curr. Opin. Solid State Mater. Sci. 2001, 5, 535
15. Takubo, K., Mizokawa, T., Hirata, S., Son, J.-Y., Fujimori, A., Topwal, D., Sarma, D. D., Rayaprol, S., and Sampathkumaran, E.-V. Phys. Rev. B 2005, 71, 073406
16. Åasland, S., Fjellvåg, H., and Hauback, B. Solid State Commun. 1997, 101, 187
17. Kageyama, H., Yoshimura, K., Kosuge, K., Azuma, M., Takano, M., Mitamura, H., and Goto, T. J. Phys. Soc. Jpn. 1997, 66, 3996
18. Maignan, A., Michel, C., Masset, A. C., Martin, C., and Raveau, B. Eur. Phys. J. B 2000, 15, 657
19. Niitaka, S., Kageyama, H., Yoshimura, K., Kosuge, K., Kawano, S., Aso, N., Mitsuda, A., Mitamura, H., and Goto, T. J. Phys. Soc. Jpn. 2001, 70, 1222
20. Niitaka, S., Yoshimura, K., Kosuge, K., Nishi, M., and Kakurai, K. Phys. Rev. Lett. 2001, 87, 177202
21. Sugiyama, J., Morris, G. D., Nozaki, H., Ikedo, Y., Russo, P. L., Stubbs, S. L., Brewer, J. H., Ansaldo, E. J., Martin, C., Hébert, S., and Maignan, A. Phys. B 2009, 404, 603
22. Whangbo, M.-H., Dai, D., Koo, H.-J., and Jobic, S. Solid State Commun. 2003, 125, 413
23. Vidya, R., Ravindran, P., Fjellvåg, H., and Kjekshus, A. Phys. Rev. Lett. 2003, 91, 186404
24. Eyert, V., Laschinger, C., Kopp, T., and Frésard, R. Chem. Phys. Lett. 2004, 385, 249
25. Vidya, R., Ravindran, P., Vajeeston, P., Fjellvåg, H., and Kjekshus, A. Ceram. Int. 2004, 30, 1993
26. Wu, H., Haverkort, M. W., Hu, Z., Khomskii, D. I., and Tjeng, L. H. Phys. Rev. Lett. 2005, 95, 186401
27. Villesuzanne, A. and Whangbo, M.-H. Inorg. Chem. 2005, 44, 6339
28. Stoeffler, D. Microelectron. Eng. 2008, 85, 2451
29. Eyert, V., Schwingenschlögl, U., Hackenberger, C., Kopp, T., Frésard, R., and Eckern, U. J. Solid State Chem. 2007, 36, 156
30. Wu, H., Hu, Z., Khomskii, D. I., and Tjeng, L. H. Phys. Rev. B 2007, 75, 245118
31. Stiefel, E. I., Eisenberg, R., Rosenberg, R. C., and Gray, H. B. J. Am. Chem. Soc. 1966, 88, 2956
32. Schrauzer, G. N. and Mayweg, V. P. J. Am. Chem. Soc. 1966, 68, 3234
33. Hulliger, F. Struct. Bonding (Berlin, Ger.) 1968, 4, 83
34. Anzenhofer, K., van den Berg, J. M., Cossee, P., and Heile, J. N. J. Phys. Chem. Solids 1970, 31, 1057
35. Hoffmann, R., Howell, J. M., and Rossi, A. R. J. Am. Chem. Soc. 1976, 98, 2484
36. Burnus, T., Hu, Z., Haverkort, M. W., Cezar, J. C., Flahaut, D., Hardy, V., Maignan, A., Brookes, N. B., Tanaka, A., Hsieh, H. H., Lin, H.-J., Chen, C. T., and Tjeng, L. H. Phys. Rev. B 2006, 74, 245111
37. Albright, T. A, Burdett, J. K., and Whangbo, M.-H. Orbital Interactions in Chemistry; Wiley: New York, 1985.
38. Burnus, T., Hu, Z., Wu, H., Cezar, J. C., Niitaka, S., Takagi, H., Chang, C. F., Brookes, N. B., Lin, H.-J., Jang, L. Y., Tanaka, A., Liang, K. S., Chen, C. T., and Tjeng, L. H. Phys. Rev. B 2008, 77, 205111
39. Kresse, G. and Hafner, J. Phys. Rev. B 1993, 47, 558
40. Kresse, G. and Furthmüller, J. Comput. Mater. Sci. 1996, 6, 15
41. Kresse, G. and Furthmüller, J. Phys. Rev. B 1996, 54, 11169
42. Dudarev, S. L., Botton, G. A., Savrasov, S. Y., Humphreys, C. J., and Sutton, A. P. Phys. Rev. B 1998, 57, 1505
43. Kuneš, J., Novák, P., Diviš, M., and Oppeneer, P. M. Phys. Rev. B 2001, 63, 205111
44. Kageyama, H., Yoshimura, K., and Kosuge, K. J. Solid State Chem. 1998, 140, 14
45. Singh, D. J. Plane waves, Pseudopotentials and the LAPW Method; Kluwer Academic: Boston, 1994.
46. Blaha, P., Schwarz, K., Madsen, G. K. H., Kvasnicka, D., and Luitz, J. WIEN2K, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties; Techn. Universität: Wien, Austria, 2001.
47. Whangbo, M.-H., Koo, H.-J., Villesuzanne, A., and Pouchard, M. Inorg. Chem. 2002, 41, 1920
48. Hoffmann, R. J. Chem. Phys. 1963, 39, 1397
49. Our calculations were carried out by employing the SAMOA (Structure and Molecular Orbital Analyzer) program package (this program can be downloaded free of charge from the website, http://chvamw.chem.ncsu.edu/).
50. Mapps, F. E. and Machin, D. J. Magnetism and Transition Metal Complexes; Chapman and Hall: London, 1973.
51. Dai, D., Xiang, H. J., and Whangbo, M.-H. J. Comput. Chem. 2008, 29, 2187
52. Clementi, E. and Roetti, C. Atomic Data Nuclear Data Tables 1974, 14, 177
53. Albright, T. A., Hofmann, P., and Hoffmann, R. J. Am. Chem. Soc. 1977, 99, 7546
54. Orgel, L. E. An Introduction to Transition Metal Chemistry; Wiley: New York, 1969; p 174.