Abstract
Publisher Summary This chapter describes the first-principles approach for unambiguous analysis of the experimental spectra or for prediction of optical spectra of unknown materials, and focuses on the energetic structure of rare earth (RE) ions and their absorption spectra based on first-principles calculations. The chapter also provides a review of the semiempirical crystal field calculations, the basic postulates of the discrete variational multielectron (DVME) method, and presents examples of calculations and analyses of the energy level schemes of RE ions in a free state and in crystals. The Dieke diagram for trivalent RE ions is extended to include all the states arising from both 4fn and 4fn−15d configurations, thus covering ultraviolet (UV) and vacuum ultraviolet (VUV) spectral regions. The calculated absorption spectra are compared with experimental results and general trends in the 4fn–4fn−15d transitions in spectra of a number of crystals doped with trivalent and divalent RE ions are discussed in the chapter. The chapter states that because the method does not employ any fitting parameters, it can be readily used for prediction of the optical properties of new materials and effective search for new crystals and activator ions for various applications in quantum electronics.
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