Related Experiment Video
Updated: Jun 3, 2026

Hyperspectral Imaging as a Tool to Study Optical Anisotropy in Lanthanide-Based Molecular Single Crystals
Published on: April 14, 2020
Extraction of crystal-field parameters for lanthanide ions from quantum-chemical calculations
Liusen Hu1, Michael F Reid, Chang-Kui Duan
1Department of Physics, University of Science and Technology of China, Hefei 230026, People's Republic of China.
Abstract:
A simple method for constructing effective Hamiltonians for the 4f(N) and 4f(N - 1)5d 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 Ce(3 + ) ions doped in LiYF(4), Cs(2)NaYCl(6), CaF(2), KY(3)F(10) and YAG host crystals from quantum-chemical calculations based on the DV-Xα 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.
More Related Videos
08:55Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
Published on: June 7, 2018
07:24Quantitative Atomic-Site Analysis of Functional Dopants/Point Defects in Crystalline Materials by Electron-Channeling-Enhanced Microanalysis
Published on: May 10, 2021
Related Concept Videos
Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
Crystal Field Theory - Tetrahedral and Square Planar Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
Lattice Energies of Ionic Crystals
Extraction: Advanced Methods
Trends in Lattice Energy: Ion Size and Charge
Valence Bond Theory