采用第一性原理的超软赝势方法,对ZnO、Ca掺杂ZnO的电子结构和光学性质进行了研究.结果表明,能隙宽度随掺杂浓度的增大而增大；掺杂后ZnO的光学性质发生了一些变化,静态介电常数总趋势随着掺杂浓度的增大而减小；与纯ZnO吸收谱相比,Ca掺杂后出现了新吸收峰,吸收边发生蓝移,介电函数虚部也出现了新波峰.
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