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Ge Yao, Mary T. Berry, P. Stanley May and Dmitri S. Kilin Optical properties of host material for phosphor computational modeling International Journal of Quantum Chemistry 112

Article first published online: 20 JUL 2012 | DOI: 10.1002/qua.24292

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β-NaYF4 is well known as the descent host material for fluorescent phosphors. In this work, the model of the periodical disorder structure of this material is reported, based on density functional theory calculations. The analysis of the partial charge densities suggests that charge transfer occurs from ligand to metal during the HOMO to LUMO excitation over the p–d channel. Calculations also show that NaYF4 is transparent in a wide spectral range, making it an appropriate host material for phosphors.

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