Analysis of Ground-State Zero-Field Splitting for Mn ²⁺ in ZnNbOF ₅ ·6(H ₂ O) and CoNbOF ₅ ·6(H ₂ O)

Abstract

The electron paramagnetic resonance spectra of trigonal Mn 2+ centers in ZnNbOF5•6(H2O) and CoNbOF5•6(H2O) crystals are studied on the basis of the complete energy matrices for a 𝑑 5 configuration ion in a trigonal ligand field. It is demonstrated that the local lattice structure around a trigonal Mn 2+ center has an elongation distortion along the crystalline 𝑐3 axis, and when Mn 2+ is doped in the ZnNbOF5•6(H2O) and CoNbOF5•6(H2O) crystals, there is a similar local distortion. From the EPR calculation, the local lattice structure parameters for trigonal Mn 2+ centers in ZnNbOF5•6(H2O) and CoNbOF5•6(H2O) are determined.

Zero-field splitting parameters and local structures for tetragonal Cr 2+ centers in Cr 2+ -doped ZnSe semiconductors

“…Therefore, simulation of the EPR spectra of materials with transition-metal dopants would be helpful to understand their properties. [12][13][14][15] As is well known, EPR experiments have been carried out for Cr 2+ doped in ZnSe semiconductors by Wit et al [16] and Vallin et al [17] They have obtained, respectively, |a| = 0.024 cm −1 and D = −2.48 cm −1 . However, F has been assumed to be zero in their analysis.…”