The role of f-states in the electronic and optical properties of rare-earth trifluorides (RF, R = Ce and Gd): a full potential study

Saini, Sapan
November 2012
Journal of Materials Science;Nov2012, Vol. 47 Issue 21, p7665
Academic Journal
A theoretical investigation of the role of f-states on electronic and optical properties of CeF and GdF is presented. Our calculations are based on density functional theory using the full potential linearized augmented plane wave method with the inclusion of spin-orbit coupling. We employed the Coulomb-corrected local spin density approximation (LSDA + U), known for treating the highly correlated 4 f electrons properly. The LSDA + U calculations shift the f-states away from Fermi energy ( E) yielding an insulating ground in agreement with experiment. We find that electronic structure is greatly influenced by the occupancy of f electron. Our calculated reflectivity spectra are compared with the experimental data. The value of calculated reflectivity for both CeF and GdF compounds stays low till ~7 eV which is consistent with their large energy gaps. The results are analyzed in the light of band to band transitions. We have also presented the frequency-dependent dielectric constant $$ \varepsilon \,(\omega \,) $$ and corresponding spectrum of the refractive index $$ n\,(\omega \,) $$ for these compounds.


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