Theoretical studies of local structure and high-pressure shifts of the spin–orbit levels of Co2+ in KZnF3

The local crystal structure of a Co2+ dopant ion in KZnF3 has been determined on the basis of the experimental optical spectra, electron paramagnetic resonance parameter g, the approximately equivalent molecular orbital model, and the μ kα model. The results show that when a Co2+ ion occupies a Zn2+ site, the bond length changes by about 6%. Using the experimental high-pressure shifts of the spin–orbit levels, the state equation and the pressure dependence of the g-factor are obtained. The good agreement between theory and experimental findings shows that the method is reasonable. The state equation and the pressure dependence of the g-factor await further experimental tests.