Abstract
Electronic and Optical properties of BiMO3 with M = Zinc, Vanadium, Manganese, Cobalt, and Fe were studied by first principles calculations using the density functional theory. We investigated optical reflectivity, optical absorption, band structure, and Total/Partial density of state using the full potential-linearized augmented plane wave method with the generalized gradient approximation and modified beak Johnson approximation (mBJ), implemented in the Wien2k package. With the mBJ approximation the gap appears for BiCoO3 and BiFeO3, it is equal to 1.7 and 2.6 eV respectively, which is in good agreement with experimental results. While BiMO3 (M = Zn, V, Mn) presents a metallic behavior. We investigated that the optical absorption and the reflectivity is stable in visible light for the case of BiCoO3 and BiFeO3. This study predict also that the reflectivity and the optical absorption of BiMO3/M = Mn, V, Zn is high in Ultraviolet region. The appearance of a significant magnetic moment for the case of Fe and Co with considerable gap is an excellent result that can be exploited in different optoelectronic and magneto-optic applications.
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Belik, A.A., Iikubo, S., Kodama, K., Igawa, N., Shamoto, S., Niitaka, S., Azuma, M., Shimakawa, Y., Takano, M., Izumi, F., Takayama-Muromachi, E.: neutron powder diffraction study on the crystal and magnetic structures of BiCoO3. Chem. Mater. 18, 798–803 (2006)
Blaha, P., Schwarz, K., Madsen, G.K.H., Kvasnicka, D., Luitz, J.: WIEN2 k, an augmented plane wave + local orbitals program for calculating crystal properties. Techn. Universität Wien, Wien (2001)
Cai, M.Q., Lui, J.C., Yang, G.W., Cao, Y.L., Tan, X., Chen, X.Y., Wang, Y.G., Wang, L.L., Hu, W.Y.: First-principles study of structural, electronic, and multiferroic properties in BiCoO3. J. Chem. Phys. 126, 154708-1–154708-6 (2007)
Chen, P., Podraza, N.J., Xu, X.S., Melville, A., Vlahos, E., Gopalan, V., Ramesh, R., Schlom, D.G., Musfeldt, J.L.: Optical properties of quasi-tetragonal BiFeO3 thin films. Appl. Phys. Lett. 96, 131907-1–131907-3 (2010)
Cheong, S.W., Mostovoy, M.: Multiferroics: a magnetic twist for ferroelectricity. Nat. Mater. 6(1), 13–20 (2007)
Dong, H., et al.: Optical anisotropy and blue-shift phenomenon in tetragonal BiFeO3. J. Phys. D Appl. Phys. 46, 135102-1–135102-4 (2013)
Eerenstein, W., Mathur, N.D., Scott, J.F.: Multiferroic and magnetoelectric materials. Nature 442, 759–765 (2006)
Faqir, H., Chiba, H., Kikuchi, M., Syono, Y., Mansori, M., Satre, P., Sebaoun, A.: High-temperature XRD and DTA studies of BiMnO3 perovskite. J. Solid State Chem. 142, 113–119 (1999)
Fiebig, M.: Revival of the magnetoelectric effect. J. Phys. D Appl. Phys. 38, R123–R152 (2005)
Kanungo, S., Saha-Dasgupta, T.: Pressure-driven changes in electronic structure of BiCoO3. Phys. Rev. B 83, 104104-1–104104-6 (2011)
Katsura, H., Nagaosa, N., Balatsky, A.V.: Spin current and magnetoelectric effect in noncollinear magnets. Phys. Rev. Lett. 95, 057205-1–057205-4 (2005)
Kleemann, W., Kreisel, J.: Current progress in multiferroics and magnetoelectrics. Phase Transit. 79(12), 945–946 (2006)
Mathur, N., Bibes, M.: Multiferroic and magnetoelectric epitaxial thin films and devices. Philos. Mag. 87(3–4), 139–140 (2007)
McLeod, J.A., Pchelkina, Z.V., Finkelstein, L.D., Kurmaev, E.Z., Wilks, R.G., Moewes, A., Solovyev, I.V., Belik, A.A., Takayama-Muromachi, E.: Electronic structure of BiMO3 multiferroics and related oxides. Phys. Rev. B 81, 144103-1–144103-10 (2010)
Perdew, J.P., Burke, K., Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865–3868 (1996)
Sergienko, I.A., Dagotto, E.: Role of the Dzyaloshinskii-Moriya interaction in multiferroic perovskites. Phys. Rev. B 73, 094434-1–094434-5 (2006)
Tran, F., Blaha, P.: Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential. Phys. Rev. Lett. 102, 226401-1–226401-4 (2009)
Wooten, F.: Optical Properties of Solids. Academic Press, New York (1972)
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We would like to thank Mr. P. Blaha and Mr. K. Schwarz for the WIEN2k code that we used to realize this study.
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Abbassi, A., Arejdal, M., Ez-Zahraouy, H. et al. Investigation of optoelectronic properties of BiMO3/M = TM, within the full potential-linearized augmented plane wave method. Opt Quant Electron 48, 38 (2016). https://doi.org/10.1007/s11082-015-0331-y
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DOI: https://doi.org/10.1007/s11082-015-0331-y