Electronic structure of Eu-doped CaO by density functional theory
Main Article Content
Abstract
Abstract: We report the ab initio calculation of electronic structure of Eu-doped CaO. The obtained results appeared in a very good agreement with experimental data and predicted the existence of a ferromagnetic state for one doped compound. The light doping could induce the electron trapping property and the heavy doping the half-metallic ferromagnetic state.
Keywords. CaO; DFT; electronic structure; ab initio; ferromagnetism.References
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[3] B. Henderson, S.E. Stokowski and T.C. Ensign, Phys. Rev. 183 (3), 826-831 (1969).
[4] S. C. Ke, Raman spectrum of H2- ions in calcium oxide crystals, Phys. Rev. B 62 (7), 4194-4195 (2000).
[5] H.C. Hafner, N.J. Kreidl, and R.A. Weidel, J. Am. Ceram. Soc. 41, 315-323 (1958).
[6] J. R. Davy, Glass Technol. 19, 32-36 (1978).
[7] P. L. Higby, R. J. Ginther, I.D. Aggarwal, and E. J. Friebele, J. Non-Cryst. Solids 126, 209-215 (1990).
[8] Luu-Gen Hwa, Chan-Chun Chen, and Shin-Lang Hwang, Optical properties of calcium-aluminate oxide glasses, Chinese Journal of Physics 35(1), 78-89 (1997).
[9] M.E. Lines, J.B. MacChesney, K.B. Lyons, A.J. Bruce, A.E. Mille, and K. Nassau, J. Non-Cryst. Solids 107, 251 (1989).
[10] Luu-Gen Hwa, PhD. Thesis, Rensselaer Polytechnic Institute (1989).
[11] V.G. Kravets, Opt. Eng. 38(9), 1470-1477 (1999).
[12] K. Kenmochi, M. Seike, K. Sato, A. Yanase and H. Katayama-Yoshida, New class of Diluted Ferromagnetic Semiconductors based on CaO without Transition metals elements, Japanese Journal of Applied Physics 43(7A) L934-L936 (2004).
[13] J.N. Carr, US Patent 0,033,433, 2006; P.M. Allemand, US Patent 0,189,195, 2004; M.S. Weaver, L.A. Michalski, K. Rajan, M.A. Rothman, J.A. Silvernail, J.J. Brown, P.E. Burrows, G.L. Graff, M.E. Gross, P.M. Martin, M. Hall, E. Mast, C. Bonham, W.Bennett, M. Zumhoff, Appl. Phys. Lett. 81 (2002) 2929; J.S. Lewis, M.S. Weaver, IEEE J. Select. Top. Quantum Electron. 10 (1) (2004) 45.
[14] P. Pichet, H. K. Mao, P. M. Bell, J. Geophys. Res. 92, 15279 (1988).
[15] B. Delley, Journal of Chemistry Physic 92, 508 (1990); B. Delley, Journal of Chemistry Physic 113, 7756 (2000).
[16] Vladimir A. Sashin, Helen E. Dorsett, Mohammad A. Bolorizadeh, and Michael J. Ford, The valence band structure of BeO, MgO and CaO, J. of Chem. Physics 113(18), 8175-8182 (2000).
[17] S. K. Medeiros, E.L.Albuquerque, F.F.Maia Jr., E.W.S.Caetano, G.A.Farias, V.N.Freire, B.S.Cavada, M.L.Pessati, T.L.P.Pessati, Structural and optical properties of CaO, Microelectronic Journal 36, 1058-1061 (2005).
[18] H. Van Doveren, J. A. Verhoeven, J. Electron Spectrosc. Relat. Phenom. 21, 265-278 (1980).
[19] R. C. Whited, W. C. Walker, Phys. Rev. Lett. 22, 1428 (1969)
[20] A. E. Hughes, W. A. Ruciman, J. Phys. C (Solid ST. Phys), ser. 2, vol. 2, 37-45 (1969).
[21] Perdew, J. P.; Wang, Y. Phys. Rev. B, 45, 13244 (1992).
[22] L. Fiermans, R. Hoogewijs, G. de Meyer, J. Vennik, phys. Status Solidi A 59, 569 (1980).