Unpaired spin populations and spin-pairing tendencies of the nonequivalent vanadium sites of the magnetic metal NaV 6O 11 investigated by electronic band structure calculations and spin dimer analysis

Chemistry of Materials

Volumn 17, Issue 17, 2005, Pages 4344-4349

  Villesuzanne, A ^a,c   Whangbo, M H ^a   Koo, H J ^b  

^a NORTH CAROLINA STATE UNIVERSITY   (United States)

^b Kyung Hee University   (South Korea)

^c INST CHIM MATIERE COND BORDEAUX   (France)

Author keywords

[No Author keywords available]

Indexed keywords

DIAMAGNETIC; SPIN DIMER; SPIN-PAIRING TENDENCIES; SPIN-POLARIZED ELECTRONIC BAND STRUCTURE;

BAND STRUCTURE; DIMERS; HEURISTIC METHODS; LEAD COMPOUNDS; MAGNETIC MATERIALS; OXIDATION; SODIUM COMPOUNDS; STRONTIUM COMPOUNDS;

VANADIUM;

EID: 24944586456     PISSN: 08974756     EISSN: None     Source Type: Journal    
DOI: 10.1021/cm050666y     Document Type: Article

References (27)

1. De Roy, M. E.; Besse, J. P.; Chevalier, R.; Gasperin, M. J. Solid State Chem. 1985, 67, 185.
2. Kanke, Y.; Kato, K.; Takayama-Muromachi, E.; Isobe, M. Acta Crystallogr., Sect. C 1992, 48, 1376.
3. Kanke, Y.; Izumi, F.; Morii, Y.; Akiba, E.; Funahashi, S.; Kato, K.; Isobe, M.; Takayama-Muromachi, E.; Uchida, Y. J. Solid State Chem. 1994, 112, 429.
4. Akiba, A.; Yamada, H.; Matsuo, R.; Kanke, Y.; Haeiwa, T.; Kita, E. J. Phys. Soc. Jpn. 1998, 67, 1303.
5. Iwata, M.; Ishibashi, Y. J. Phys. Soc. Jpn. 1998, 67, 691.
6. Kanke, Y.; Takayama-Muromachi, E.; Kato, K.; Matsui, Y. J. Solid State Chem. 1990, 89, 130.
7. Uchida, Y.; Kanke, Y.; Takayama-Muromachi, E.; Kato, K. J. Phys. Soc. Jpn. 1991, 60, 2530.
8. Seo, D.-K.; Whangbo, M.-H. J. Am. Chem. Soc. 1996, 118, 3951.
9. Kato, H.; Kato, M.; Yoshimura, K.; Kosuge, K. J. Phys.: Condens. Matter 2001, 13, 9311.
10. Kato, H.; Kato, M.; Yoshimura, K.; Kosuge, K. J. Phys. Soc. Jpn. 2001, 70, 1404.
11. Goodenough, J. B.; Dutta, G.; Manthiram, A. Phys. Rev. B 1991, 43, 10170.
12. (a) Rovira, C.; Whangbo, M.-H. Inorg. Chem. 1993, 32, 4094.
13. (b) Whangbo, M.-H.; Canadell, E. J. Am. Chem. Soc. 1992, 114, 9587.
14. Pen, H. F.; van den Brink, J.; Khomskii, D. I.; Sawatsky, G. A. Phys. Rev. Lett. 1997, 78, 1323.
15. Sjöstedt, E.; Nordström, L.; Singh, D. J. Solid State Commun. 2000, 114, 15.
16. Madsen, G. K. H.; Blaha, P.; Schwarz, K.; Sjöstedt, E.; Nordström, L. Phys. Rev. B 2001, 64, 195134.
17. Blaha, P.; Schwarz, K.; Madsen, G.; Kvasnicka, D.; Luitz, J. WIEN2k, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties; Techn. Universität Wien, 2001; ISBN 3-9501031-1-2; see also: http://www.wien2k.at/.
18. Perdew, J. P.; Burke, S.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
19. Kresse, G.; Furthmüller, J. Phys. Rev. B 1996, 54, 11169;
20. Comput. Mater. Sci. 1996, 6, 15; see also: http://cms.mpi.univie.ac.at/ vasp/.
21. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244.
22. Blöchl, P. E. Phys. Rev. B 1994, 50, 17953.
23. Kresse, G.; Joubert, J. Phys. Rev. B 1999, 59, 1758.
24. Whangbo, M.-H.; Koo, H.-J.; Dai, D. J. Solid State Chem. 2003, 176, 417, and the references therein.
25. Our calculations were carried out by employing the SAMOA (Structure and Molecular Orbital Analyzer) program package (Dai, D.; Ren, J.; Liang, W.; Whangbo, M.-H. http://chvamw.chem.ncsu.edu/ (accesesed 2002)).
26. Clementi, E.; Roetti, C. At. Data Nucl. Data Tables 1974, 14, 177.
27. Whangbo, M.-H.; Koo, H.-J.; Villesuzanne, A.; Pouchard, M., Inorg. Chem. 2002, 41, 1920, and the references therein.