Barycenter of Energy of Lanthanide 4f^N-15d Configuration in Inorganic Crystals

Abstract

A semiempirical method for the evaluation of the barycenter of energy of 4fN-15d configurations is presented. The environmental factors affecting the barycenter are given to be the bond volume polarization, fractional covalence of the chemical bond between the central ion and the nearest anion, and presented charge of the nearest anion in the chemical bonds. The barycenter energies of 4fN-15d configurations of Eu2+ and Ce3+ are calculated in various crystals, and the results are in good agreement with the experimental values. A relationship is found between the barycenter of energy of the 4fN-15d configuration on Eu2+ and Ce3+ ions and environmental factors. Our method offers the advantage of applicability to a broad class of luminescence materials and initiates a link between macroscopic properties and microscopic structure.