Magnetic properties of Fe nanoclusters: ab initio calculations of FeN N = 9,15, 27, 51, and 59
G. López Laurrabaquio*, M. Pérez Alvarez*, J.M. Montejano–Carrizales**, F. Aguilera–Granja***, J.L. Morán–López****
* Instituto Nacional de Investigaciones Nucleares, Km 36.5, Carretera México–Toluca, Ocoyoacac, Estado de México 52045, México, e–mail: gll@nuclear.inin.mx
** Instituto de Física, Universidad Autónoma de San Luis Potosí, 76240, San Luis Potosí, México, e–mail: jmmc@ifisica.uaslp.mx
*** Departamento de Física Teórica, Atómica, y Óptica, Universidad de Valladolid, E–47011, Valladolid, Spain.
On sabbatical from: Instituto de Física, Universidad Autónoma de San Luis Potosí, 76240, San Luis Potosí, México.
Recibido el 9 de febrero de 2006
Aceptado el 19 de junio de 2006
Abstract
The magnetic properties of iron clusters (FeN, N = 9, 15, 27, 51, and 59 atoms) at T = 0 K with bcc–like structure and bulk parameters are studied using ab initio methods. In these studies we consider the spin–orbit coupling and applied external magnetic fields. The basis set includes wave functions of the s, p, d, and f valence electrons. An analysis of the spin and orbital magnetic moments for every shell of the different cluster sizes is performed. The results obtained in the present work agree with other results reported in the literature and call for additional experiments.
Keywords: Magnetic nanostructures; magnetic properties; ab initio calculations.
Resumen
]]> Se estudian las propiedades magnéticas de cúmulos de hierro (FeN, N = 9, 15, 27, 51, y 59 átomos) a T = 0 K y con estructura bcc, parámetros de bulk y usando métodos ab initio. En este estudio se considera el acoplamiento espín–orbita y se aplica un campo magnético externo. La base incluye funciones de onda de los electrones de valencia s, p, d, y f. Se lleva a cabo un análisis de los momentos magnéticos de espín y orbital para cada capa de los diferentes cúmulos considerados. Los resultados obtenidos aquí están están en acuerdo con otros resultados reportados en la literatura y provoca la realización de experimentos adicionales.Descriptores: Nanoestructuras magnéticas; propiedades magnéticas; cálculos ab initio.
PACS: 75.50.–y; 75.50.Bb; 36.40.Cg
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Acknowledgements
This work was partially funded by PROMEP–SEP–CA230. FAG acknowledges the spanish Ministry of Education and Science for a sabbatical Grant SAB–2004–0129.
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1. S.N. Khana and S. Linderoth, Phys. Rev. Lett. 67 (1991) 742. [ Links ]
2. W.A. de Heer, P. Milani, and A. Chatelain, Phys. Rev. Lett. 65 (1990) 488. [ Links ]
3. I.M.L. Billas, A. Chatelain, and W.A. de Heer, Science 265 (1994) 1682. [ Links ]
4. I.M. Billas, J.A. Becker, A. Chatelain, and W.A. de Heer, Phys. Rev. Lett. 71(1993) 4067. [ Links ]
5. IP Bucker, D.C. Douglass, and L.A. Bloomfeld, Phys. Rev. Lett. 66 (1991) 3052. [ Links ]
6. D.C. Douglass, A.J. Cox, J.P Bucker, and L.A. Bloomfeld, Phys. Rev. B 47 (1993) 12874. [ Links ]
7. S.E. Apsel, J.W. Emmert, I Deng, and L.A. Bloomfeld, Phys. Rev. Lett. 76(1996) 1441. [ Links ]
8. S. Bouarab, A. Vega, J.A. Alonso, and M.P Iñiguez, Phys. Rev. B 54 (1996) 3003. [ Links ]
9. O. Diéguez, M.M.G. Alemany, and C. Rey, Phys. Rev. B 63 (2001) 205407. [ Links ]
10. P. Bobadova–Parvanova, K.A. Jackson, S. Srinivas, and M. Horoi, Phys. Rev. B 66 (2002) 195402. [ Links ]
11. M. Castro, Ch. Jamorski, and D.R. Salahub, Chem. Phys. Lett. 271 (1977) 133. [ Links ]
12. M. Castro, Int. J. Quantum Chem., 64 (1997) 223. [ Links ]
13. L.–S. Wang, X. Li, and H.–F. Zhang, Chem. Phys. 262 (2000) 53. [ Links ]
14. F. Brouers, F, Gautier, and J. van de Rest, J. Phys. F, 5 (1975) 975. [ Links ]
15. J.A. Franco, A. Vega, and F. Aguilera–Granja, Phys. Rev. B 60 (1999) 434. [ Links ]
16. P.J. Jensen and K.H. Bennemann, Z. Phys. D 21 (1991) 349; 35 (1995) 723. [ Links ]
17. F. Aguilera–Granja, J.M. Montejano–Carrizales, and J.L. Morán–López, Phys. Lett A 242 (1998) 255; [ Links ]Solid State Commun., 107(1998) 25. [ Links ]
18. O. Spir, M. Kosuth, and H. Ebert, J. Magnetism and Magnetic Materials 272–276 (2004) 713. [ Links ]
19. O.B. Christensen and M.L.Cohen, Phys. Rev. B, 47(1993)643. [ Links ]
20. Cerius2, Version 4.0, Molecular Simulations Inc., San Diego CA, 1999. [ Links ]
21. J. Harris, Phys. Rev. B 31 (1985) 1770. [ Links ]
22. A.H. MacDonald, W.E. Picket, and D.D. Koelling, J. Phys. C 13(1980) 2675. [ Links ]
23. A.R. Williams, and J. Kübler, Phys. Rev. B 19 (1979) 6094. [ Links ]
24. J. Guevara, F. Parisi, A.M. Llois, and M. Weissmann, Phys. Rev. B 55 (1997) 13283. [ Links ] ]]>