Cr,Cu掺杂Ag电子结构和光学特性的第一性原理研究

基于密度泛函理论的第一性原理平面波超软赝势方法，分别计算了Cr、Cu掺杂Ag晶胞的电子结构和光学特性，计算结果表明，掺杂后Cr、Cu外层电子分别与Ag外层电子发生作用，价带会出现一定展宽；掺杂体系的反射谱和吸收谱在不同波段范围内会发生不同变化，体系的光谱特性发生改变. 研究结果对于光电子器件制备及薄膜界面特性研究具有指导意义.

First-principles study the electronic structure and optical property of Cu,Cr doped Ag

The electronic structures and optical properties of Cu- and Cr-doped Ag were studied by using first-principles methods. It is shown that the electrons of Cr (or Cu) interact with those of Ag when Ag is doped. The reflection and absorption spectra are also changed at different wavelength ranges. A spread of valence band is also observed. The calculation results may give guidance of fabrication of election-optical elements and research of boundary of multilayer.