LAUSR

Abstract Superposition model (SPM) is applied to zero field splitting (ZFS) parameters (ZFSPs) and independently to crystal field parameters (CFPs). Correlation of optical and EMR spectroscopy data increases modeling reliability. The previous modeling SPM/CFP (valid but based on early structural data) and ZFSP (physically invalid) for Cr3+ ions in LiKSO4are revisited and extended. Implications of invalid conversions of CFPs to ZFSPs, arising from mixing up the CF and ZFS quantities, are exposed. This invalid procedure based on the CF = ZFS confusion is avoided by independent SPM/ZFSP modeling for Cr3+:LiKSO4 utilizing more recent structural data. The predicted ZFSPs match well experimental EMR ones. Consideration of various distortion models indicates that Cr3+ions enter LiKSO4 lattice at K+ sites. Orthorhombic standardization of ZFSPs and maximum rhombicity ratio are discussed. Independent SPM/CFPs modeling enables calculations, using CF analysis package, of optical energy band positions for Cr3+ in LiKSO4 yielding good agreement with experimental values.