On the importance of the interplaquette spin exchanges in Na 3RuO4: density functional theory analysis of the spin exchange and magnetic properties

Inorganic Chemistry

Volumn 49, Issue 6, 2010, Pages 3025-3028

  Wu, Fang ^a,b   Kan, Erjun ^b   Whangbo, Myung Hwan ^b  

^a NANJING FORESTRY UNIVERSITY   (China)

^b NORTH CAROLINA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77949396023     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic902568v     Document Type: Article

References (33)

1. Darnet, J.; Galy, J. Bull. Soc. Fr. Minér. Cristallogr. 1974, 97, 3.
2. Drillon, M.; Darriet, J.; Georges, R. J. Phys. Chem. Solids 1977, 38, 411.
3. Gibb, T. C.; Greatrex, R.; Greenwood, N. N. J. Solid State Chem. 1980, 31, 153.
4. Regan, K. A.; Huang, Q.; Cava, R. J. J. Solid State Chem. 2005, 178, 2104.
5. Haraldsen, J. T.; Stone, M. B.; Lumsden, M. D.; Barnes, T.; Jin, R.; Taylor, J. W.; Fernandez-Alonso, F. J. Phys.: Condens. Matter 2009, 21, 506003.
6. Greedan, J. E. J. Mater. Chem. 2001, 11, 37 and references cited therein.
7. Dai, D.; Whangbo, M.-H. J. Chem. Phys. 2004, 121, 672.
8. Illas, F.; de P. R. Moreira, I.; de Graaf, C.; Varone, D. Theor. Chem. Acc. 2000, 104, 265.
9. (a) Whangbo, M.-H.; Koo, H.-J.; Dai, D. J. Solid State Chem. 2003, 176, 417.
10. (b) Whangbo, M.-H.; Dai, D.; Koo, H.-J. Solid State Sci. 2005, 7, 827.
11. Garret, A. W.; Nagler, S. E.; Tennant, D. A.; Sales, B. C.; Barnes, T. Phys. Rev. Lett. 1997, 79, 745.
12. Koo, H.-J.; Whangbo, M.-H.; VerNooy, P. D.; Torardi, C. C.; Marshall, W. J. Inorg. Chem. 2002, 41, 4664.
13. Xu, J.; Assoud, A.; Soheilnia, N.; Derakhshan, S.; Cuthbert, H. L.; Greedan, J. E.; Whangbo, M.-H.; Kleinke, H. Inorg. Chem. 2005, 44, 5042.
14. Miura., Y.; Hirai, R.; Kobayashi, Y.; Sato, M. J. Phys. Soc. Jpn. 2006, 75, 84707.
15. Derakhshan, S.; Cuthbert, H. L.; Greedan, J. E.; Rahman, B.; SahaDasgupta, T. Phys. Rev. B 2007, 76, 104403.
16. Koo, H.-J.; Whangbo, M.-H. Inorg. Chem. 2008, 47, 128.
17. Miura, Y.; Yasui, Y.; Moyoshi, T.; Sato, M.; Kakurai, K. J. Phys. Soc. Jpn. 2008, 77, 104789.
18. Sakurai, H.; Yoshimura, K.; Kosuge, K.; Tsujii, N.; Abe, H.; Kitazawa, H.; Kido, G.; Michor, H.; Hilscher, G. J. Phys. Soc. Jpn. 2002, 71, 1161.
19. Okubo, S.; Hirano, T.; Inagaki, Y.; Ohta, H.; Sakurai, H.; Yoshimura, H.; Kosuge, K. Physica B 2004, 346, 65.
20. Okamoto, K.; Tonegawa, T.; Kaburagi, M. J. Phys.: Condens. Matter 2003, 15, 5979.
21. Koo, H.-J.; Whangbo, M.-H. Inorg. Chem. 2008, 47, 4779.
22. Rule, K. C.; Wolter, A. U. B.; Süllow, S.; Tennant, D. A.; Brühl, A.; Köhler, S.; Wolf, B.; Lang, M.; Schreuer, J. Phys. Rev. Lett. 2008, 100, 117202.
23. Kang, J.; Lee, C.; Kremer, R. K.; Whangbo, M.-H. J. Phys.: Condens. Matter 2009, 21, 392201.
24. (a) Kresse, G.; Hafner, J. Phys. Rev. B 1993, 62, 558.
25. (b) Kresse, G.; Furthmüller, J. Comput. Mater. Sci. 1996, 6, 15.
26. Kresse, G.; Furthmüller, J. Phys. Rev. 51996, 54, 11169.
27. Perdew, J. P.; Burke, S.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
28. Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.; Humphreys, C. J.; Sutton, A. P. Phys. Rev. B 1998, 57, 1505.
29. (a) Dai, D.; Whangbo, M.-H. J. Chem. Phys. 2001, 114, 2887.
30. (b) Dai, D.; Whangbo, M.-H. J. Chem. Phys. 2003, 118, 29.
31. Goodenough, J. B. Magnetism and Chemical Bond; Wiley: Cambridge, MA, 1963.
32. (a) Hoffmann, R. J. Chem. Phys. 1963, 39, 1397.
33. (b) 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/).