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The origin of nonproportionality in scintillator materials has been a long standing problem for more than four decades. In this manuscript, we show that, with the help of first principle modeling, the parameterization of the nonproportionality for several systems, with respect to their band structure curvature suggests a correlation between carrier effective mass and energy response. We attribute this correlation to the case where free electrons and holes are the major energy carriers. Excitonic scintillators do not show such a definitive trend. This model suggests a potential high-throughput approach for discovering novel proportional scintillators in the former class of materials.

Comparative Study of Nonproportionality and Electronic Band Structures Features in Scintillator Materials