Nonempirical hybrid functionals for band gaps of inorganic metal-halide perov...
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Nonempirical hybrid functionals are investigated for band-gap predictions of inorganic metal-halide perovskites belonging to the class CsBX3 , with B = Ge, Sn, Pb and X = Cl,...
针对通式为CsBX3（其中B=Ge、Sn、Pb，X=Cl等）的无机金属卤化物钙钛矿的带隙预测问题，本研究对非经验杂化泛函展开了相关探究
