PrB6电子结构及光学性能的第一性原理研究

本文采用基于第一性原理的密度泛函理论(DFT)赝势平面波方法，系统研究了稀土PrB6的电子结构、自旋极化态密度和光学性质，并在此基础上预测了PrB6薄膜的太阳辐射屏蔽性能。研究发现：PrB6属于金属导体材料，其费米面附近的能带主要由B的2p和Pr的4f层的电子态构成；PrB6对近红外辐射具有较高的反射率和较强的吸收；PrB6薄膜的理论透过率曲线在可见光区呈“吊铃”型分布，其不仅具有较好的可见光透过率而且对紫外和近红外辐射具有较强的屏蔽性能。此研究结果将为PrB6光电材料的设计和应用提供理论依据。

First-principles study of electronic and optical performances of PrB6

The electronic structure, spin-projected densities of states and optical properties of the stable PrB6 have been calculated using the first-principle density function theory pseudopotential method. Sub-sequently, we have investigated solar radiation shielding performance of PrB6 film. It is found that PrB6 is a conductor with perfect near-infrared absorption/reflectance performance, and the density of state of PrB6 near Fermi level is mainly dominated by B-2p and Pr-4f levels. Additionally, the theoretical transmittance curve of PrB6 film is hanging bells in the visible light region. These characteristics suggest that PrB6 is a perfect solar radiation shielding material with high visible light transmittance. These theoretical studies serve as a reference for the design and application of optoelectronic material PrB6.