Abstract
Orthorhombic SrSnO3 was investigated using density functional theory
(OFT) considering both the local density and generalized gradient
approximations, LDA and GGA, respectively. The electronic band
structure, density of states, complex dielectric function, optical
absorption, and the infrared and Raman spectra were computed. Calculated
lattice parameters are close to the experimental measurements, and an indirect band gap E(S ->Gamma) = 1.97 eV (2.27 eV) was obtained within
the GGA (LDA) level of calculation. Effective masses for holes and
electrons were estimated, being very anisotropic in comparison with
similar results for orthorhombic CaSnO3. The complex dielectric function
and the optical absorption of SrSnO3 were shown to be sensitive to the
plane of polarization of the incident light. The infrared spectrum
between 100 and 600 cm(-1) was obtained, with its main peaks being
assigned, and a nice agreement between experimental and theoretical
peaks of the Raman spectrum of orthorhombic SrSnO3 was achieved. (C)
2011 Elsevier Inc. All rights reserved.
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