Electronic and optical properties of Praseodymium trifluoride
- Department of Physics, National Institute of Technology, Raipur-492010, (CG) (India)
We report the role of f- states on electronic and optical properties of Praseodymium trifluoride (PrF{sub 3}) compound. Full potential linearized augmented plane wave (FPLAPW) method with the inclusion of spin orbit coupling has been used. We employed the local spin density approximation (LSDA) and Coulomb-corrected local spin density approximation (LSDA+U). LSDA+U is known for treating the highly correlated 4f electrons properly. Our theoretical investigation shows that LSDA+U approximation reproduce the correct insulating ground state of PrF{sub 3}. On the other hand there is no significant difference of reflectivity calculated by LSDA and LSDA+U. We find that the reflectivity for PrF{sub 3} compound stays low till around 7 eV which is consistent with their large energy gaps. Our calculated reflectivity compares well with the experimental data. The results are analyzed in the light of transitions involved.
- OSTI ID:
- 22308090
- Journal Information:
- AIP Conference Proceedings, Vol. 1621, Issue 1; Conference: ICSAS 2014: 3. international conference on fundamental and applied sciences: Innovative research in applied sciences for a sustainable future, Kuala Lumpur (Malaysia), 3-5 Jun 2014; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
- Country of Publication:
- United States
- Language:
- English
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