Extraction of crystal-field parameters for lanthanide ions from quantum-chemical calculations

Details Extraction of crystal-field parameters for lanthanide ions from quantum-chemical calculations Extraction of crystal-field parameters for lanthanide ions from quantum-chemical calculations

2010-11-08

arxiv.org/abs/1011.1709v2

Physics

Condensed Matter

Materials Science

Scientific paper

10.1088/0953-8984/23/4/045501

A simple method for constructing effective Hamiltonians for the 4fN and 4fN-15d energy levels of lanthanide ions in crystals from quantum-chemical calculations is presented. The method is demonstrated by deriving crystal-field and spin-orbit parameters for Ce3+ ions doped in LiYF4, Cs2NaYCl6, CaF2, KY3F10 and YAG host crystals from quantum chemical calculations based on the DV-X{\alpha} method. Good agreement between calculated and fitted values of the crystal-field parameters is obtained. The method can be used to calculate parameters even for low-symmetry sites where there are more parameters than energy levels.

Affiliated with

Also associated with

No associations

Rating

Extraction of crystal-field parameters for lanthanide ions from quantum-chemical calculations does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Extraction of crystal-field parameters for lanthanide ions from quantum-chemical calculations, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Extraction of crystal-field parameters for lanthanide ions from quantum-chemical calculations will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-130719