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Structural, electronic and optical properties of spinel oxides: cadmium gallate and cadmium indate

Published online by Cambridge University Press:  13 June 2007

A. Bouhemadou*
Affiliation:
Department of Physics, Faculty of Science, University of Setif, 19000 Setif, Algeria
R. Khenata
Affiliation:
Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de Mascara, 29000 Mascara, Algeria
D. Rached
Affiliation:
Applied Materials Laboratory (AML), Electronics Department, University of Sidi-Bel-Abbes, 22000 Sidi-Bel-Abbes, Algeria
F. Zerarga
Affiliation:
Department of Physics, Faculty of Science, University of Setif, 19000 Setif, Algeria
M. Maamache
Affiliation:
Department of Physics, Faculty of Science, University of Setif, 19000 Setif, Algeria
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Abstract

The structural, electronic and optical properties of two principal representatives of spinel oxides CdGa2O4 and CdIn2O4 have been investigated using the full-potential augmented plane-wave plus local orbitals method within density functional theory. We used the generalized gradient approximation (GGA) for the exchange-correlation (XC) potential. Moreover, the alternative form of GGA proposed by Engel and Vosko (GGA-EV) is also used for the band structure calculations. The equilibrium lattice constants and the internal parameters are in agreement with the available experimental results. Results obtained for band structure using GGA-EV show a significant improvement over other theoretical work and are closer to the experimental data. The pressure dependence of band gaps is investigated. The dielectric function, reflectivity spectra and refractive index are calculated up to 50 eV. Pressure and volume dependence of the static refractive index have been also calculated.

Keywords

Type
Research Article
Copyright
© EDP Sciences, 2007

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References

Proceeding of 7th International Conference on Ternary and Multinary Compounds, edited by S.K. Deb, A. Zunger (MRS, Pittsbourg, 1987)
Proceeding of The Adriatico Research Conferences on High Temperatures Supraconductor, edited by S. Lundqvist, E. Tosatti, M.P. Tosi, Y. Lu (World Scientific, Singapore, 1987)
Hill, R.J., Craig, G.R., Gibbs, G.V., Phys. Chem. Minerals 4, 317 (1979) CrossRef
Young, D.L., Moutinho, H., Yan, Y., Coutts, T.J., J. Appl. Phys. 92, 310 (2002) CrossRef
Gordon, R.G., MRS Bull. 25, 52 (2000) CrossRef
Yan, Z., H.Takei, J. Cryst. Growth 71, 131 (1997) CrossRef
Ko, D., Poeppelmeier, K.R., Kammler, D.R., Gonzalez, G.B., Mason, T.O., Williamson, D.L., Young, D.L., Coutts, T.J., J. Solid State Chem. 163, 259 (2002) CrossRef
Shannon, R.D., Gillson, G.L., Bouchard, R.G., J. Phys. Chem. Solids 38, 877 (1977) CrossRef
Skribljak, M., Dasgupta, S., Biswas, A.B., Acta Crystallogr. 12, 1049 (1959) CrossRef
Miller, A., J. Appl. Phys. 30, 24 (1959) CrossRef
Otero Arean, C., Garcia Di, E.az, Mater. Chem. 7, 675 (1982) CrossRef
Wei, S.-H., Zheng, S.B., Phys. Rev. B 63, 045112 (2001) CrossRef
Segev, D., Wei, S.-H., Phys. Rev. B 71, 125129 (2005); Conference Paper NREL/CP-520-37008, January 2005 CrossRef
Kammler, D.R., Mason, T.O., Young, D.L., Coutts, T.J., Ko, D., Poeppelmeier, K.R., Williamson, D.L., J. Appl. Phys. 90, 5979 (2001) CrossRef
Li, B., Zeng, L., Zhang, F., Phys. Status Solidi A 201, 960 (2004) CrossRef
Martin, E.J.J., Yan, M., Lane, M., Ireland, J., Kannewurf, C.R., Chang, R.P.H., Thin Solid Films 461, 309 (2004) CrossRef
Haacke, G., Solar Energy Mater. 14, 233 (1986) CrossRef
Wang, W.L., Gao, J.Y., Lao, K.J., Peng, D.L., Jiang, S.R., Mat. Lett. 13, 342 (1992) CrossRef
Blasse, G., Bril, A., Mater. Res. Bull. 5, 231 (1970) CrossRef
Choi, S.K., Moon, H.S., Mho, S.-I., Kim, T.W., Park, H.L., Mater. Res. Bull. 33, 693 (1998) CrossRef
Mohan Banu, P., Venkata Rao, G., Sreedhara Reddy, P., Uthanna, S., Mat. Lett. 60, 274 (2006) CrossRef
Haisheng, S., Bin, L., Boxue, F., Yuyang, H., Chong, C., Thin Solid Films 483, 245 (2005)
Haisheng, S., Wu, Z.G., Bin, L., Boxue, F., Acta Mitall. Sinica 18, 403 (2005)
Madsen, G.K.H., Blaha, P., Schwarz, K., Sjöstedt, E., Nordström, L., Phys. Rev. B 64, 195134 (2001) CrossRef
Sjöstedt, E., Nordström, L., Singh, D.J., Solid State Commun. 114, 15 (2000) CrossRef
Schwarz, K., Blaha, P., Madsen, G.K.H., Comput. Phys. Commun. 147, 71 (2002) CrossRef
Hohenberg, P., Kohn, W., Phys. Rev. B 136, 864 (1964) CrossRef
P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kvasnicka, J. Luitz, WIEN2k, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties, Karlheinz Schwarz, Techn. Universität Wien, Austria, 2001
Perdew, J.P., Burke, S., Ernzerhof, M., Phys. Rev. Lett. 77, 3865 (1996) CrossRef
Engel, O., Vosko, S.H., Phys. Rev. B 47, 13164 (1993) CrossRef
Monkhorst, H.J., Pack, L.D., Phys. Rev. B 13, 5188 (1976) CrossRef
Murnaghan, F.D., Proc. Nat. Acad. Sci. USA 30, 244 (1944) CrossRef
Mokhtari, A., Akbarzadeh, H., Physica B 324, 305 (2002) CrossRef
Finger, L.W., Hazen, R.M., Hofmeister, A.M., Phys. Chem. Miner. 13, 215 (1986) CrossRef
Pandey, R., Gale, J.D., Sampath, S.K., Recio, J.M., J. Am. Ceram. Soc. 82, 3337 (1999) CrossRef
Dufek, P., Blaha, P., Schwarz, K., Phys. Rev. B 50, 7279 (1994) CrossRef
Bachelet, G.B., Christensen, N.E., Phys. Rev. B 31, 879 (1985) CrossRef
Nguyen, S.H., Koffyberg, F.P., Solid State Commun. 76, 1243 (1990) CrossRef
Koffyberg, F.P., Benko, F.A., Appl. Phys. Lett. 37, 320 (1980) CrossRef
Pisarkiewicz, T., Kakrzewska, K., Leja, E., Thin Solid Films 153, 479 (1987) CrossRef
Fahy, S., Chang, K.J., Louie, S.G., Cohen, M.L., Phys. Rev. B 35, 5856 (1987), and references therein CrossRef
C. Ambrosch-Draxl C, J.O. Sofo, e-print arXiv:cond-mat/0402523 (unpublished)