Trigonal Distortions of the Cr3+ Octahedral Centers in Cr3+-Doped ABO3 (A = Sc, In, Lu) Crystals Obtained by Analyzing EPR Data

Abstract

The spin-Hamiltonian parameters (g factors g//, g⊥ and zero-field splitting D) of the trigonal Cr3+ centers in Cr3+-doped ABO3 (A = Sc, In, Lu) borate crystals are computed from both the complete diagonalization (of energy matrix) method and also the perturbation method based on the two-spin–orbit-parameter model, where the contributions to spin-Hamiltonian parameters due to both the spin–orbit parameter of central d n ion and that of ligands via covalence effect are considered. The calculated results are compatible with those available in experiments. The defect structures of the trigonal (CrO6)9− octahedral centers are also evaluated from the calculations. It is found that the trigonal (MO6)9− octahedra change from the elongation in the host crystals to the compression in the impurity centers because of the large size and nature mismatch substitution in these Cr3+-doped ABO3 crystals. The results are discussed.