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Title: Electronic and optical properties of Praseodymium trifluoride

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.
Authors:
 [1]
  1. Department of Physics, National Institute of Technology, Raipur-492010, (CG) (India)
Publication Date:
OSTI Identifier:
22308090
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1621; Journal 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)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; APPROXIMATIONS; COMPARATIVE EVALUATIONS; ELECTRONIC STRUCTURE; ELECTRONS; ENERGY GAP; EV RANGE; F STATES; GROUND STATES; L-S COUPLING; POTENTIALS; PRASEODYMIUM; PRASEODYMIUM FLUORIDES; REFLECTIVITY; SPIN; VISIBLE RADIATION; WAVE PROPAGATION