The structures,elastic,electronic and optical properties of Nb doped CrSi2 are calculated by first principle method based on density function theory.Present results indicate that the elastic constants,bulk,shear,Young's moduli and band gap are decreased with the increasing concentration of Nb.The band structure indicates p－type semiconductor characteristic for Nb doped CrSi2.The projected densities of states are calculat-ed to analyze the orbital hybridized behaviors of the Cr1－xNbxSi2 solid solutions.Furthermore,we calculate the complex dielectric functions on account of electronic properties.The optical properties,including refractive in-dex,extinction coefficient,reflectivity and absorption spectrum,are calculated by Kramers－Kronig transforma-tion according to the dielectric functions.The optical properties of CrSi2 are in good agreement with the theoreti-cal and experimental results,and the effects of Nb doping on the optical properties of CrSi2 are discussed.%采用基于密度泛函理论(DFT)的第一性原理计算,对Nb掺杂CrSi2的晶格结构、弹性性质,电子结构和光学性质进行了系统的研究.研究结果表明:随着Nb掺杂浓度增加,弹性常数、体变模量、剪切模量、杨氏模量均减小,而且能带间隙也逐渐减小,表现为p型掺杂特点.基于电子结构计算结果以及已知的实验结果,讨论了Nb掺杂CrSi2后对其复介电函数、折射率、消光系数、反射率和吸收谱等光学性质的影响.
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