Ab initio, crystal field and experimental spectroscopic studies of pure and Ni2+-doped KZnF3 crystals

► Detailed ab initio calculations of physical properties of pure and Ni2+-doped KZnF3 were performed. ► Microscopic crystal field effects on the Ni2+ 3d states were studied. ► Crystal field calculations of the Ni2+ energy levels in KZnF3 were presented.