Half-metallicity in the ferrimagnet Nb (TCNE )2 from first principles

Physical Review B - Condensed Matter and Materials Physics

Volumn 82, Issue 22, 2010, Pages

  De Fusco, Giulia C ^a   Montanari, Barbara ^b   Harrison, Nicholas M ^a,c  

^a IMPERIAL COLLEGE LONDON   (United Kingdom)

^b RUTHERFORD APPLETON LABORATORY   (United Kingdom)

^c DARESBURY LABORATORY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 78650878315     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.82.220404     Document Type: Article

References (28)

1. J. M. Manriquez, G. T. Yee, R. S. McLean, A. J. Epstein, and J. S. Miller, Science 252, 1415 (1991). 10.1126/science.252.5011.1415
2. J. S. Miller and A. J. Epstein, Chem. Commun. (Cambridge) 1319 (1998).
3. K. I. Pokhodnya, D. Pejakovic, A. J. Epstein, and J. S. Miller, Phys. Rev. B 63, 174408 (2001). 10.1103/PhysRevB.63.174408
4. G. C. De Fusco, L. Pisani, B. Montanari, and N. M. Harrison, Phys. Rev. B 79, 085201 (2009). 10.1103/PhysRevB.79.085201
5. C. Felser, G. H. Fecher, and B. Balke, Angew. Chem., Int. Ed. Engl. 46, 668 (2007). 10.1002/anie.200601815
6. S. Pramanik, C.-G. Stefanita, S. Patibandla, S. Bandyopadhyay, K. Garre, N. Harth, and M. Cahay, Nat. Nanotechnol. 2, 216 (2007). 10.1038/nnano.2007.64
7. S. Sanvito and A. R. Rocha, J. Comput. Theor. Nanosci. 3, 624 (2006).
8. V. A. Dediu, L. E. Hueso, I. Bergenti, and C. Taliani, Nature Mater. 8, 707 (2009). 10.1038/nmat2510
9. C. Taliani, V. A. Dediu, F. Biscarini, M. Cavallini, M. Murgia, G. Ruani, and P. Nozar, Phase Transitions 75, 1049 (2002). 10.1080/0141159021000008963
10. Z. H. Xiong, D. Wu, Z. V. Vardeny, and J. Shi, Nature (London) 427, 821 (2004). 10.1038/nature02325
11. T. Furubayashi, K. Kodama, H. Sukegawa, Y. K. Takahashi, K. Inomata, and K. Hono, Appl. Phys. Lett. 93, 122507 (2008). 10.1063/1.2990647
12. S. S. Mallajosyula and S. K. Pati, J. Phys. Chem. B 111, 13877 (2007). 10.1021/jp710274j
13. Y.-W. Son, M. L. Cohen, and S. G. Louie, Nature (London) 444, 347 (2006). 10.1038/nature05180
14. S. Dutta, A. K. Manna, and S. K. Pati, Phys. Rev. Lett. 102, 096601 (2009). 10.1103/PhysRevLett.102.096601
15. D. de Caro, M. Basso-Bert, H. Casellas, M. Elgaddari, I.-P. Savy, J.-F. Lamère, A. Bachelier, C. Faulmann, I. Malfant, and L. Valade, C. R. Chim. 8, 1156 (2005). 10.1016/j.crci.2004.11.014
16. D. de Caro, C. Faulmann, and L. Valade, Chem.-Eur. J. 13, 1650 (2007). 10.1002/chem.200600965
17. E. Lamouroux, E. Alric, H. Casellas, L. Valade, D. de Caro, M. Etienne, and D. Gatteschi, Electrochem. Soc. Proc. 8, 1040 (2003).
18. M. P. de Jong, C. Tengstedt, A. Kanciurzewska, E. Carlegrim, W. R. Salaneck, and M. Fahlman, Phys. Rev. B 75, 064407 (2007). 10.1103/PhysRevB.75. 064407
19. A. D. Becke, Phys. Rev. A 38, 3098 (1988). 10.1103/PhysRevA.38.3098
20. A. D. Becke, J. Chem. Phys. 98, 5648 (1993). 10.1063/1.464913
21. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988). 10.1103/PhysRevB.37.785
22. R. Dovesi, CRYSTAL06 User's Manual, Università di Torino, Torino (2006).
23. J. Hubbard, Proc. R. Soc. London A276, 238 (1963)
24. J. Hubbard, Proc. R. Soc. London A277, 237 (1964)
25. J. Hubbard, Proc. R. Soc. London A281, 401 (1964).
26. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
27. C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999). 10.1063/1.478522
28. L. Pisani, B. Montanari, and N. M. Harrison, New J. Phys. 10, 033002 (2008). 10.1088/1367-2630/10/3/033002