Computational Modeling of the Crystal‐Field Energy Levels and the Axial Zero Field Splitting Parameter for Fe 3+ Ions Doped in Single Crystals of YPO 4

Correlation of EMR and optical spectroscopy data for Cr3+ and Mn2+ ions doped into yttrium aluminum borate YAl3(BO3)4 crystal – Extracting low symmetry aspects

Crystal field and EPR analysis for 5D (3d4 and 3d6) ions at tetragonal sites: Applications to Fe2+ ions in minerals and Cr2+ impurities in semiconductors

Background: The zero-field splitting parameters of Mn2+ doped L-histidine-4- nitrophenolate 4-nitrophenol single crystals are evaluated Methods: The superposition model and perturbation theory are used to obtain zero-field splitting parameters for Mn2+ ion-doped LHPP single crystals. The optical spectra of the system are computed using the crystal field parameters from the superposition model as input into the crystal field analysis program. Results: The evaluated zero field splitting parameters are in good match with the experimental values when local distortion is taken into account. The experimental finding that the Mn2+ ion enters the L-histidine-4-nitrophenolate 4-nitrophenol lattice at the interstitial position is supported by the theoretical result. Conclusion: It is found that the calculated and experimental band positions agree fairly well. Thus, the theoretical study supports the experimental observation.

Ground and excited state absorption of Ni 2+ ions in MgAl 2O 4: Crystal field analysis

Crystal field analysis for 3d 4 and 3d 6 ions with an orbital singlet ground state at orthorhombic and tetragonal symmetry sites

Energy levels and crystal field parameters for Nd 3+ ions in BaY 2F 8, LiKYF 5, and K 2YF 5 single crystals

Using the superposition model, the crystal field and zero-field splitting parameters of Cr3+ doped cassiterite (tin oxide), SnO2 single crystals are computed. For calculations, the appropriate locations for Cr3+ ions in SnO2 with distortion are taken into account. The experimental values and the zero-field splitting parameters in theory with local distortion agree fairly well. Using the Crystal Field Analysis Program and crystal field parameters, the optical energy bands for Cr3+ in SnO2 are calculated. The findings indicate that in SnO2 single crystals, one of the Sn4+ ions is replaced by Cr3+ ions.

Electronic transitions, crystal field analysis and anomalous levels splittings in the optical spectrum of Pr 3+ in La 2O 3 and Pr 2O 3

The extended version of the computer package CST for conversions, standardization and transformations of the spin Hamiltonian and the crystal-field Hamiltonian

Luminescence of Mn4+ ions in CaTiO3 and MgTiO3 perovskites: Relationship of experimental spectroscopic data and crystal field calculations

Zero field splitting parameters of iron doped triglycine sulphate single crystals are evaluated with the help of superposition model and the perturbation theory. These parameters are in reasonable agreement with the experimental values taking local distortion into account. The theoretical result supports the experimental observation that iron occupies interstitial position in triglycine sulphate crystal. Using crystal field analysis program with crystal field parameters from superposition model as input, the optical spectra of the system are computed. A reasonable match between the computed and experimental energy values is obtained. Thus the theoretical investigation supports the experimental conclusion. The present modeling approach may be useful in other ion-host systems to explore crystals for technological and industrial applications.

EPR, optical absorption and superposition model study of Fe 3+ doped strontium nitrate single crystals

Tools for magnetostructural correlations for the 3d8(3A2 state) ions at orthorhombic sites: Comparative study with applications to Ni2+ ions in Y2BaNiO5 and Nd2BaNiO5

Exchange charge model calculations of crystal field parameters and crystal field energy levels for [N(CH 3) 4] 2CoCl 4 and [N(CH 3) 4] 2MnCl 4 single crystals

Optical properties of Eu 2+ and laser site selective spectroscopy of Eu 3+ in CsCdBr 3