The energy band structure of CeX₃ (X = Cl, Br, I) crystals have been calculated by the methods of density functional theory using projector augmented waves and hybrid functional of the exchange-correlation interaction PBE0. The valence bands of the investigated crystals are confirmed to be formed by halogen np-states, and the 5d conduction bands formed by 5d1 and 5d2 Ce³⁺ subbands with strongly different effective masses of charge carriers (particularly 3.6 m₀ and 0.5 m₀ for CeCl₃). Large effective masses of electrons in 5d1 states cause the appearing of Frenkel self-trapped excitons. 4f - cerium states form a single narrow band, which is located above the top of the valence band. The energy band structure of CeX₃ (X = Cl, Br, I) crystals can be described within the model according to which the energy structure is the result of the electron energy states superposition in the field of 4f⁰ and npX⁰ holes.

CeX ₃（X = Cl，Br，I）晶体的能带结构已通过密度泛函理论的方法使用投影仪增强波和交换相关相互作用PBE0的混合函数进行了计算。所研究的晶体的价带被确认为被卤素NP-状态来形成，并且通过5D1 5D2和铈形成的5d中导带³⁺子带与载流子（特别是3.6米强烈不同有效质量₀〜0.5米₀为氯化铈₃）。在5d1态中大的有效电子质量会导致Frenkel自陷激子的出现。4f-铈态形成一个窄带，位于价带顶部上方。可以在模型中描述CeX ₃（X = Cl，Br，I）晶体的能带结构，根据该模型，能级结构是电子能态在4f ⁰和npX ⁰空穴场中叠加的结果。