Abstract
Ab initio calculations of the magnetic and electric hyperfine fields and the magnetic moments were performed for the Fe doped SnO2 dilute magnetic semiconductors with the Wien2k code embodying the full-potential linearized augmented plane-wave method. The calculated results for the neutral system and the different charged state systems with and without the oxygen vacancy show clearly that the ground state is all magnetic and that the addition of electrons and the appearance of oxygen vacancy can increase the magnetic moment and the magnetic hyperfine field and reduce the electric hyperfine field. The energy level splitting of the Fe-3d orbit can lead to enhancing the magnetic moment and, therefore, a very large magnetic moment of 5 μ B is obtained for the Sn15Fe1−O32 charged system.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
Ogale, S.B., Choudhary, R.J., Buban, J.P., Lofland, S.E., Shinde, S.R., Kale, S.N., Kulkarni, V.N., Higgins, J., Lanci, C., Simpson, J.R., Browning, N.D., Das Sarma, S., Drew, H.D., Greene, R.L., Venkatesan, T.: Phys. Rev. Lett. 91, 077205 (2003)
Punnoose, A., Hays, J., Thurber, A., Engelhard, M.H., Kukkadapu, R.K., Wang, C., Shutthanandan, V., Thevuthasan, S.: Phys.Rev. B 72, 054402 (2005)
Coey, J.M.D., Douvalis, A.P., Fitzgerald, C.B., Venkatesan, M.: Appl. Phys. Lett. 84, 1332 (2004)
Hong, N.H., Sakai, J.: Physica. B 358, 265–268 (2005)
Fitzgerald, C.B., Venkatesann, M., Douvalis, A.P., et al.: J. Appl. Phys. 95, 7390 (2004)
Hu, S.J., Yan, S.S., Yao, X.X., Chen, Y.X., Liu, G.L., Mei, L.M.: Phys. Rev. B 75, 094412 (2007)
Wyckoff, R.W.G.: Crystal Structures, 2nd edn., vol. 1, p. 239. Inter science, New York (1963)
Rahman, G., García-Suárez, V.M., Hong, S.C.: Phys. Rev. B 78, 184404 (2007)
Wang, H.X., Yan, Y., Du, X.B., et al.: Appl. Phys. Lett. 107, 103923 (2010)
Blaha, P., Schwarz, K., Madsen, G.K.H., Kvasnicka, D., Liutz, J.: WIEN2k, Techn. Universität, Wien, Austria (2001)
Perdew, J.P., Wang, Y., Ernzerhof, M.: Phys. Rev. Lett. 77, 3865 (1996)
Terakura, K., Oguchi, T., et al.: Phys. Rev. B 30, 4734 (1984)
Author information
Authors and Affiliations
Corresponding author
Additional information
Proceedings of the 5th Joint International Conference on Hyperfine Interactions and International Symposium on Nuclear Quadrupole Interactions (HFI/NQI 2014), Canberra, Australia, 21–26 September 2014
Rights and permissions
About this article
Cite this article
Zhang, Q., Yuan, D., Fan, P. et al. Ab initio calculation of electric field gradient and magnetic hyperfine field in Fe-doped SnO2 . Hyperfine Interact 231, 101–106 (2015). https://doi.org/10.1007/s10751-015-1128-x
Published:
Issue Date:
DOI: https://doi.org/10.1007/s10751-015-1128-x