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中文摘要：
采用基于第一性原理的赝势平面波方法,对异质外延关系为Ru2Si3（100）//Si（001）,取向关系为Ru2Si3[010]//Si[110]正交相的Ru2Si3平衡体系下的能带结构、态密度和光学性质等进行了理论计算.计算结果表明：当晶格常数a取值为1·093nm时,正交相Ru2Si3处于稳定状态并且是具有带隙值为0·773eV的直接带隙半导体;其价带主要是由Ru的4d态电子构成;导带主要是由Ru的4d态电子及Si的3p态电子构成;静态介电常数ε10为18·91;折射率n0为4·349·
英文摘要：
We calculated the band structure , density of states and optical properties of semiconductor material Ru_2Si_ 3 epitaxial-grown on Ru_2Si_3 （100）//Si（001） with Ru_2Si_3 [010]//Si[110] by using the pseudo-potential plane wave method based on first principles methods. As shown by the calculated results, orthorhombic Ru_2Si_3 is not only a directs emiconductor with the band gap of 0.773 eV, but also in stable condition when the lattice parameter a is 1.093 nm.The valence bands of Ru_2Si_3 are mainly composed of Ru 4d and the conduction bands are mainly composed of Ru 3d and Si 3p. Its static dielectric function ε_10 is 18.91, the refractive index n_0 is 4.349.
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