Using first-principles calculations, the effects of Ybsubstitutional doping on structural, electronic, and optical properties of a series of perovskite compounds CsCa(: Cl, Br, I), have been investigated. We employed generalized gradient approximation (GGA) and HSE hybrid functional to study the electronic and optical properties. A series of pristine CsCa(: Cl, Br, I) is characterized as a non-magnetic insulator with indirect bandgap perovskite materials.
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