Heat-induced blueshift (HIB) observed in many luminescent materials is a puzzling phenomenon that has remained unexplained for decades. By using the high-throughput first-principles calculations and energy-screening techniques, we generated a number of model structures for five phosphors, RbLi[Li3 SiO4 ]2 :Eu2+ , Na[Li3 SiO4 ]:Eu2+ , K[Li3 SiO4 ]:Eu2+ , Sr[LiAl3 N4 ]:Eu2+ , and Ca[LiAl3 N4 ]:Eu2+ . Our analyses suggest, to a first approximation, a logarithmic energy dependence on the nearest distance between the dopant and the metal-cation vacancy. By identifying the transition energies from the electronic structures calculated for the screened model structures, we show that the vibration of the Eu2+ ion lying in an asymmetric and anharmonic potential well couples with the electronic states, leading to their HIB phenomena.
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