Theoretical Study of Energy Levels Splitting of Praseodymium-Doped Trichloride

A 91×91 complete energy matrix of 4f2configuration ion Pr3+in triagonal crystal fieldC3hhas been constructed based upon the combination of Racahs irreducible tensor with Slaters wavefunctions. Thus, the Stark energy levels of Pr3+in trichlorides LaCl3have been calculated. The calculation result shows that the complete energy matrix method is effective to analyze the energy levels splitting of the doped entity by rare earth ions. We also know that the consideration to the sixth-order crystal field parameters is indispensable and the ionic radius of the replaced ion will play an important role in the energy levels splitting of the doped systems.

Energy-Level Splitting of Cs2NaYCl6 Crystal Doped with Praeseodymium

The 91×91 complete energy matrix of 4f2 configuration ion praeseodymium in octahedral cubic crystal field has been constructed based upon the combination of Racah’s group-theoretical consideration with Slater’s wavefunctions. The energy levels of praseodymium (Pr3+) in hexachloride elpasolite crystals Cs2NaYCl6 have been calculated. The calculated results display a good agreement with the experimental values, which implies that the complete energy matrix method can be received as a recommendable tool to perform a theoretical analysis to the doped crystal.

Theoretical Study of Energy-Level Splitting of Cs2NaPrCl6 Crystal

The 91×91 complete energy matrix of 4f2 configuration ion Pr3+ in octahedral cubic crystal field has been constructed based upon the combination of Racah’s group-theoretical consideration with Slater’s wavefunctions. The energy levels of the neat hexachloride elpasolite crystals Cs2NaPrCl6 containing rare earth Pr3+ ion have been calculated. The results imply that the diagonalization to the complete energy matrix can be received as an effective method of performing a theoretical calculation to the rare earth compounds.

Theoretical Investigation of Energy Levels Splitting of CsCdBr3:Pr3+ Crystal

Based upon the single electron energy state information and the combination of Racah’s group-theoretical consideration with Slater’s wavefunctions, the 91×91 complete energy matrix of 4f2 configuration ion Pr3+ in C3v crystal field has been constructed. The calculated Stark energy levels of CsCdBr3:Pr3+ present a good agreement with the experimental values, which implies that the complete energy matrix method can be received as a recommendable tool to perform a theoretical analysis to the doped crystal. Besides, the influence of Pr3+ ions on the energy levels splitting of the host crystal CsCdBr3 has been compared with two doped trichlorides by Pr3+ ions, which indicates that the sixth order crystal field parameters play an indispensable role in splitting the energy levels.

Local Structure Determination of Tetragonal Cr2+ Center in CdS Semiconductor

Recently, many studies for the local structure of 3d5 ions in octahedrally coordinated compounds are made by simulating the EPR parameters on the basis of the complete energy matrix. However, for the 3d4 ions in tetrahedrally coordinated compounds, the studies are relatively fewer. In this work, by diagonalizing the complete energy matrix for a d4 configuration in a tetragonal ligand-field within a strong-field representation, the local structure around Cr2+ in CdS crystal is studied. Our results show that there exists a compression distortion in the local lattice structure. From our calculations, the distortion parameters ΔR = −0.022 A° and Δθ = −1.410° are obtained.

Theoretical calculations of energy spectra and g factors of Cr3+ doped KAl(MoO4)2 crystal

With the strong-field scheme and trigonal bases, by diagonalizing the complete d3 energy matrix in a trigonally distorted cubic field, the energy spectra and wave functions of KAl(MoO4)2:Cr3+ are calculated. By using the wave functions obtained from the diagonalization of the complete energy matrix, the g factors of the ground state of KAl(MoO4)2:Cr3+ are evaluated. The calculated results are in good agreement with the optical-spectral and electron paramagnetic resonance experimental data.PACS Nos.: 71.70.Ch, 71.70.Ej, 75.10.Dg, 76.30Fc