Spin dimer and electronic band structure analyses of the ferromagnetism versus antiferromagnetism in SeCuO 3 and TeCuO 3

Chemistry of Materials

Volumn 17, Issue 17, 2005, Pages 4350-4355

  Villesuzanne, A ^a,c   Whangbo, M H ^a   Subramanian, M A ^b   Matar, S F ^c  

^a NORTH CAROLINA STATE UNIVERSITY   (United States)

^b DUPONT COMPANY   (United States)

^c INST CHIM MATIERE COND BORDEAUX   (France)

Author keywords

[No Author keywords available]

Indexed keywords

MAGNETIC ORBITALS; SPIN DIMER; SPIN EXCHANGE; SUPEREXCHANGE;

ANTIFERROMAGNETISM; BAND STRUCTURE; DIMERS; FERROMAGNETISM; GROUND STATE; OXIDATION; TELLURIUM COMPOUNDS;

SELENIUM COMPOUNDS;

EID: 24944438336     PISSN: 08974756     EISSN: None     Source Type: Journal    
DOI: 10.1021/cm050885j     Document Type: Article

References (20)

1. Kohn, K.; Inoue, K.; Horie, O.; Akimoto, S. J. Solid State Chem. 1976, 78, 27.
2. Philippot, E.; Maurin, M. Rev. Chim. Miner. 1976, 13, 162.
3. Subramanian, M.; Ramirez, A. P.; Marshall, W. J. Phys. Rev. Lett. 1999, 82, 1558.
4. (a) Whangbo, M.-H.; Koo, H.-J.; Dai, D. J. Solid State Chem. 2003, 176, 417.
5. (b) Ueda, Y. Chem. Mater. 1998, 10, 2653.
6. (c) Valenti, R.; Saha-Dasgupta, T.; Alvarez, J. V.; Požgajč ić, K.; Gros, C. Phys. Rev. Lett. 2001, 86, 5381.
7. Anderson, P. W. Phys. Rev. 1950, 79, 705.
8. Goodenough, J. B. Magnetism and the Chemical Bond; Wiley: New York, 1963.
9. Kanamori, J. J. Phys. Chem. Solids 1959, 10, 87.
10. For recent reviews, see ref 4a and Whangbo, M.-H.; Dai, D.; Koo, H.-J. Solid State Sci. 2005, 7, 827.
11. 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/, 2002).
12. Sjöstedt, E.; Nordström, L.; Singh, D. Solid State Commun. 2000, 114, 15.
13. Madsen, G. K. H.; Blaha, P.; Schwarz, K.; Sjöstedt, E.; Nordström, L. Phys. Rev. B 2001, 64, 195134.
14. Blaha, P.; Schwarz, K.; Madsen, G. K. H.; Kvasnicka, D.; Luitz, J. WIEN2k, An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties; Vienna University of Technology: Vienna, Austria, 2001.
15. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett., 1996 77, 3865.
16. Anisimov, V. I.; Solovyev, I. V.; Korotin, M. A.; Czyzyk, M. T.; Sawatzky, G. A. Phys. Rev. B 1993, 48, 16929.
17. Liechtenstein, A. I.; Anisimov, V. I.; Zaanen, J. Phys. Rev. B 1995, 52, R5467.
18. Dai, D.; Whangbo, M.-H. J. Chem. Phys. 2001, 114, 2887;
19. Dai, D.; Whangbo, M.-H. J. Chem. Phys. 2003, 118, 29.
20. Whangbo, M.-H.; Koo, H.-J.; Dai, D.; Jung, D. Inorg. Chem. 2003, 42, 3898.