Electronic and Optical Properties of Rare Earth Oxides: Ab Initio Calculation

DOI: 10.4236/wjcmp.2015.52011   PDF   HTML   XML   3,226 Downloads   4,160 Views   Citations


In this work, we have investigated the electronic and optical properties of the technologically important rare earth oxide compounds—X2O3 (X: Gd, Tb) using the density functional theory within the GGA. The band structure of X2O3 have been calculated along high symmetry directions in the first brillouin zone. The real and imaginary parts of dilectric functions and the other optical responses such as energy-loss function, the effective number of valence electrons and the effective optical dielectric constants of the rare earth sesquioxides (Gd2O3 and Tb2O3) were calculated.

Share and Cite:

Horoz, S. , Simsek, S. , Palaz, S. and Mamedov, A. (2015) Electronic and Optical Properties of Rare Earth Oxides: Ab Initio Calculation. World Journal of Condensed Matter Physics, 5, 78-85. doi: 10.4236/wjcmp.2015.52011.

Conflicts of Interest

The authors declare no conflicts of interest.


[1] Adachi, G., Imanaka, N. and Kang, Z.C. (2004) Binary Rare Earth Oxides. Kluwer Academic Publishers, New York.
[2] Frank, G., Tatsuro, W. and Wolfgang, B. (2010) Rare Earth oxide Alloys and Stacked Layers: An ab Initio Study. Thin Solid Films, 518, 4747-4749.
[3] Gerald, L. (2006) Band Edge Electronic Structure of Transition Metal/Rare Earth Oxide Dielectrics. Applied Surface Science, 253, 311-321.
[4] Wang, J.J., Ji, T., Zhu, Y.Y., Fang, Z.B. and Ren, W.Y. (2012) Band Gap and Structure Characterization of Tm2O3 Films. Journal of Rare Earths, 30, 233-235.
[5] Roland, G., Stewart, J.C. and John, R. (2013) Nature of the Electronic Band Gap in Lanthanide Oxides. Physical Review B, 87, 125116-125122.
[6] Kresse, G. and Hafner, J. (1993) Ab Initio Molecular Dynamics for Liquid Metals. Physical Review B, 47, 558-561.
[7] Kresse, G. and Furthmuller, J. (1996) Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set. Computational Materials Science, 6, 15-50.
[8] Kresse, G. and Joubert, D. (1999) From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method. Physical Review B, 59, 1758-1775.
[9] Kresse, G. and Furthmuller, J. (1996) Efficient Iterative Schemes for ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set. Physical Review B, 54, 11169-11186.
[10] Hohenberg, P. and Kohn, W. (1964) Inhomogeneous Electron Gas. Physical Review, 136, B864-B871.
[11] Perdew, J.P., Burke, S. and Ernzerhof, M. (1996) Generalized Gradient Approximation Made Simple. Physical Review Letters, 77, 3865-3868.
[12] Monkhorst, H.J. and Pack, J.D. (1976) Special Points for Brillouin-Zone Integrations. Physical Review B, 13, 5188-5192. http://dx.doi.org/10.1103/PhysRevB.13.5188
[13] Bartos, A., Lieb, K.P., Uhrmacher, M. and Wiarda, D. (1993) Refinement of Atomic Positions in Bixbyite Oxides Using Perturbed Angular Correlation Spectroscopy. Acta Crystallographica Section B Structural Science, 49, 165-169.
[14] Post, B., Moskowitz, D. and Glaser, F.W. (1956) Borides of Rare Earth Metals. Journal of the American Chemical Society, 78, 1800-1802.
[15] Andreeva, A.F. and Gil’man, I.Y. (1978) Polymorphic Transitions in Rare Earth Oxides Obtained by Reactive Evaporation. Inorganic Materials, 14, 384-390. (In Russian)
[16] Adachi, G.Y., Kawahito, T., Matsumoto, H. and Shiokawa, J. (1970) The Reactions of Lanthanide Oxides and Antimony Oxides. Journal of Inorganic and Nuclear Chemistry, 32, 681-686.
[17] Hirosaki, N., Ogata, S. and Kocer, C. (2003) Ab Initio Calculation of the Crystal Structure of the Lanthanide Ln2O3 Sesquioxides. Journal of Alloys and Compounds, 351, 31-34.
[18] Scavini, M., Coduri, M., Allieta, M., Brunelli, M. and Ferrero, C. (2012) Probing Complex Disorder in Ce1-xGdxO2-x/2 Using the Pair Distribution Function Analysis. Chemistry of Materials, 24, 1338-1345.
[19] Zhang, F.X., Lang, M., Wang, W., Becker, U. and Ewing, R.C. (2008) Structural Phase Transitions of Cubic Gd2O3 at High Pressures. Physical Review B, 78, Article ID: 064114.
[20] Pires, A.M., Davolos, M.R., Paiva, S.C.O., Stucchi, E.B. and Flor, J. (2003) New X-Ray Powder Diffraction Data and Rietveld Refinement for Gd2O3 Monodispersed Fine Spherical Particles. Journal of Solid State Chemistry, 171, 420-423.
[21] Kennedy, B.J. and Avdeev, M. (2011) The Structure of C-Type Gd2O3: A Powder Neutron Diffraction Study Using Enriched 160Gd. Australian Journal of Chemistry, 64, 119-121.
[22] Zachariasen, W.H. (1928) Skrifter utgitt av det Norske Videnskaps Akademi i Oslo 1: Matematisk Naturvidenskapelig Klasse.
[23] Pavlyuk, V.V., Rozycka, S.E., Marciniak, B., Paul B.V. and Dorogova, M. (2011) The Structural, Magnetic, Hydrogenation and Electrode Properties of REMg2Cu9-xNix Alloys (RE=La, Pr, Tb). Central European Journal of Chemistry, 9, 1133-1142.
[24] Finkel’shtein, L.D., Samsonova, N.D. and Bazuev, G.V. (1980) Neighboring Structure of X-Ray Absorption in Determination of Europium-Oxygen Average Distances in Compunds with Improper Polyhedrons. Russian Journal of Inorganic Chemistry, 25, 1124-1128.
[25] Glushkova, V.B., Adylov, G.T., Yusupova, S.G., Sigalov, L.H., Kravchinskaya, M.V. and Rakhimov, R.K. (1988) Phase Rations in YO1.5-TbO1.5 and YO1.5-TbOx Systems. Inorganic Materials, 24, 665-669.
[26] Kunzmann, P. and Eyring, L. (1975) On the Crystal Structures of the Fluorite-Related Intermediate Rare-Earth Oxides. Journal of Solid State Chemistry, 14, 229-237.
[27] McCarthy, G.J. (1971) Crystal Data on C-Type Terbium Sesquioxide (Tb2O3). Journal of Applied Crystallography, 4, 399-400.
[28] Gasgnier, M., Schiffmacher, G., Caro, P.E. and Eyring, L. (1986) The Formation of Rare Earth Oxides Far from Equilibrium. Journal of the Less Common Metals, 116, 31-42.
[29] Levine, Z.H. and Allan, D.C. (1989) Linear Optical Response in Silicon and Germanium including Self-Energy Effects. Physical Review Letters, 63, 1719-1722.
[30] Philipp, H.R. and Ehrenreich, H. (1963) Optical Properties of Semiconductors. Physical Review, 129, 1550-1560.

comments powered by Disqus

Copyright © 2020 by authors and Scientific Research Publishing Inc.

Creative Commons License

This work and the related PDF file are licensed under a Creative Commons Attribution 4.0 International License.