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First-Order Raman Spectra of AB'1/2B''1/2O3 Double Perovskites



S A. Prosandeev, U Waghmare, Igor Levin, James E. Maslar


First principles computations of Raman intensities were performed for perovskite-like compound CaAl1/2Nb1/2O3 (CAN). This compound features 1:1 (NaCl-type) ordering of Al and Nb superimposed onto the b-b-c+ octahedral tilting. Raman tensor for CAN was computed using the package for first-principles computations ABINIT (URL Computations performed for both untilted cubic (Fm3m) and titled monoclinic (P21/n) CAN structures confirmed that the strongest Raman lines are associated with the ordering of Al and Nb. The computed spectrum agreed qualitatively with the experimental data measured on powder (CAN is available in polycrystalline form only). The effect of cation disorder on the Raman intensities was considered using phenomenological theory of light scattering in the vicinity of a phase transition. We suggest that, for certain modes, the corresponding Raman intensities depend primarily on the average long range order while, for other modes, the intensities are determined by fluctuations of the order parameters.
Physical Review B (Condensed Matter and Materials Physics)
No. 21


disorder, first-principles calculations, order, perovskites, Raman spectra


Prosandeev, S. , Waghmare, U. , Levin, I. and Maslar, J. (2005), First-Order Raman Spectra of AB'<sub>1/2</sub>B''<sub>1/2</sub>O<sub>3</sub> Double Perovskites, Physical Review B (Condensed Matter and Materials Physics) (Accessed February 22, 2024)
Created June 1, 2005, Updated February 19, 2017