采用基于密度泛函理论的第一性原理赝势平面波方法,对稀土NdB6的电子能带结构、自旋极化态密度和光学性质进行了计算与分析,并在此基础上预测了其太阳辐射屏蔽性能.计算结果表明NdB6属于金属导体材料,其费米面附件的能带主要由Nd4f和B2p层的态电子构成.利用计算的能带结构和态密度分析了NdB6的介电函数、反射率和吸收谱及其薄膜透光性能,研究发现NdB6可用于窗用太阳辐射屏蔽材料.
Using the plane wave pseudopotential method based on the first-principle density function theory, the electronic structure, spin-projected densities of states and optical properties of the stable NdB6 have been studied.Additionally, the solar radiation shielding performance of NdB6 film has been calculated.The investigations show that NdB6 is a metallic conductor with its energy band near Fermi level being mainly dominated by B2p and Nd4f levels.Furthermore, dielectric functions, reflection spectra, absorption spectra and the theoretical transmittance of NdB6 have beed analyzed in terms of calculated band structure and density of state.It is found that NdB6 could serve as solar radiation shielding materials for windows.
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