Full Potential Study of Electronic and Optical Properties of NdF3

Authors: Sapan Mohan Saini

Abstract:

We report the electronic structure and optical properties of NdF3 compound. Our calculations are based on density functional theory (DFT) using the full potential linearized augmented plane wave (FPLAPW) method with the inclusion of spin orbit coupling. We employed the local spin density approximation (LSDA) and Coulomb-corrected local spin density approximation, known for treating the highly correlated 4f electrons properly, is able to reproduce the correct insulating ground state. We find that the standard LSDA approach is incapable of correctly describing the electronic properties of such materials since it positions the f-bands incorrectly resulting in an incorrect metallic ground state. On the other hand, LSDA + U approximation, known for treating the highly correlated 4f electrons properly, is able to reproduce the correct insulating ground state. Interestingly, however, we do not find any significant differences in the optical properties calculated using LSDA, and LSDA + U suggesting that the 4f electrons do not play a decisive role in the optical properties of these compounds. The reflectivity for NdF3 compound stays low till 7 eV which is consistent with their large energy gaps. The calculated energy gaps are in good agreement with experiments. Our calculated reflectivity compares well with the experimental data and the results are analyzed in the light of band to band transitions.

Keywords: FPLAPW Method, optical properties, rare earthtrifluorides LSDA+U

Digital Object Identifier (DOI): doi.org/10.5281/zenodo.1073653

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