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Theoretical Approach for White-LED Phosphors: from Crystal Structures to Optical Properties

Some theoretical approaches are reviewed to analyze crystallographic and optical properties of phosphors for white light emitting diodes. Stresses are placed on 1) local electro-neutrality for the structural stability of hosts, and 2) dielectric property and coordination of anion ligands around rare-earth luminescent centre for the tuning of emission colour. First-principles calculation results are also addressed.