摘要
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NdB_6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NdB_6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NdB_6的介电函数、反射率和吸收谱及其薄膜透光性能,研究发现NdB_6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 NdB6have been studied.Additionally,the solar radiation shielding performance of NdB6film has been calculated.The investigations show that NdB6is a metallic conductor with its energy band near Fermi level being mainly dominated by B2p and Nd4flevels.Furthermore,dielectric functions,reflection spectra,absorption spectra and the theoretical transmittance of NdB6have beed analyzed in terms of calculated band structure and density of state.It is found that NdB6could serve as solar radiation shielding materials for windows.
作者
肖立华
苏玉长
刘仪柯
冉景榆
杨涛
彭平
XIAO Lihua SU Yuchang LIU Yike RAN Jingyu YANG Tao PENG- Ping(School of Materials and Metallurgical Engineering, Guizhou Institute of Technology, Guiyang 550003, China School of Materials Science and Engineering, Central South University, Changsha 410083, China Testing I~ Analysis Center, Guizhou Institute of Technology, Guiyang 550003, China School of Materials Science and Engineering, Hunan University, Changsha 410082,China)
出处
《功能材料》
EI
CAS
CSCD
北大核心
2017年第3期3017-3021,3027,共6页
Journal of Functional Materials
基金
国家自然科学基金资助项目(21361007)
贵州省航空轻金属材料及焊接技术科技创新人才团队资助项目(黔科合人才团队(2015)4008号)
贵州省科学技术联合基金重点资助项目(黔科合LH字[2014]7357号)
贵州省科学技术基金计划资助项目(黔科合J字[2014]2086号)
关键词
NdB6
第一性原理
电子结构
光学性质
太阳辐射屏蔽性能
NdB6
first-principles
electronic structure
optical properties
solar radiation shielding performance
