A computational study of the crystal and electronic structure of the room temperature organometallic ferromagnet V(TCNE)2

Journal of Computational Chemistry

Volumn 29, Issue 13, 2008, Pages 2220-2233

  Tchougréeff, Anderi L ^a   Dronskowski, Richard ^b  

^a MOSCOW STATE UNIVERSITY   (Russian Federation)

^b RWTH AACHEN UNIVERSITY   (Germany)

Author keywords

Band model; Electronic structure; Numerical study; Organometallic magnets; Spatial structure

Indexed keywords

ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; FERROMAGNETIC MATERIALS; FERROMAGNETISM; MAGNETS; ORGANOMETALLICS; POWDERS; SUPERCONDUCTING MATERIALS;

BAND MODEL; COMPUTATIONAL STUDIES; FERROMAGNET; NUMERICAL STUDY; ORGANOMETALLIC MAGNETS; ROOM TEMPERATURES; SPATIAL STRUCTURE;

CRYSTAL STRUCTURE;

EID: 50149105190     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20987     Document Type: Article

References (20)

1. Manriquez, J. M.; Yee, G. T.; McLean, S. R.; Epstein, A. J.; Miller, J. S. Science 1991, 252, 1415.
2. Vickers, E. B.; Selby, T. D.; Miller, J. S. J Am Chem Soc 2004, 126, 3716.
3. Vickers, E. B.; Selby, T. D.; Thorum, M. S.; Taliaferro, M. L.; Miller, J. S. Inorg Chem 2004, 43, 6414.
4. Taliaferro, M. L.; Thorum, M. S.; Miller, J. S. Angew Chem Int Ed 2006, 45, 5326.
5. Pokhodnya, K. I.; Vickers, E. B.; Bonner, M.; Epstein, A. J.; Miller, J. S. Chem Mater 2004, 16, 3218.
6. Tchougréeff, A. L.; Hoffmann, R. J Phys Chem 1993, 97, 350.
7. Prigodin, V. N.; Raju, N. P.; Pokhodnya, K. I.; Miller, J. S.; Epstein, A. J. Adv Mater 2002, 14, 1230.
8. Miller, J. S.; Epstein, A. J. Chem Commun 1998, 1319.
9. Haskel, D.; Islam, Z.; Lang, J.; Kmety, C.; Srajer, G.; Pokhodnya, K. I.; Epstein, A. J.; Miller, J. S. Phys Rev B 2004, 70, 054422.
10. Her, J.-H.; Stephens, P. W.; Pokhodnya, K. I.; Bonner, M.; Miller, J. S. Angew Chem Int Ed 2007, 46, 1521.
11. Dronskowski, R. Computational Chemistry of Solid State Materials. Wiley-VCH: New York, 2005.
12. Liu, X.; Krott, M.; Müller, P.; Hu, C.; Lueken, H.; Dronskowski, R. Inorg Chem 2005, 44, 3001.
13. Krott, M.; Liu, X.; Fokwa, B. P. T.; Lueken, H.; Dronskowski, R. Inorg Chem 2007, 46, 2204.
14. Kresse, G.; Furthmüller, J. VASP the Guide. Institut für Materialphysik, Universität Wien, 2007.
15. Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.; Humphreys, C. J.; Sutton, A. P. Phys Rev B 1998, 57, 1505.
16. Di Sipio, L.; Tondello, E.; De Michelis, G.; Oleari, L. Chem Phys Lett 1971, 11, 287.
17. Tchougréeff, A. L.; Misurkin, I. A. Phys Rev B 1992, 46, 5357.
18. Tchougréeff, A. L. J Chem Phys 1992, 96, 6026.
19. Hoffmann, R. Solids and Surfaces: A Chemist's View of Bonding in Extended Structures; VCH: New York, 1988.
20. Ashcroft, N. W.; Mermin, N. D. Solid State Physics; Holt, Rinehart & Winston. NY et al. 1976; chapter 28, eqs. (28.17), (28.20).