李刚,杨宏昊,张原硕,李凯迪,杨雯,李永堂,宫长伟

• 1:太原科技大学材料科学与工程学院
• 2:金属材料成形理论与技术山西省重点实验室

摘要(Abstract)：

利用基于密度泛函理论方法，构建了不同Mn、Cu比例的Mn_2CuO_4和MnCu_2O_4尖晶石晶体模型，优化了晶体模型的结构，分析并揭示了两种尖晶石晶体的导电性质和光学性质随Mn、 Cu比例的变化规律。计算结果表明，当Mn-Cu比例由2:1变为1:2时，尖晶石体系的带隙宽度会变窄。通过分波态密度分析可知，这是由于Cu比例增高导致体系费米能级附近的d态电子增加引起的，故而MnCu_2O_4表现出更好的导电性。而Mn_2CuO_4尖晶石具有更小的静态介电函数值，即Mn_2CuO_4载流子迁移率较小。分析光吸收和光反射函数图可知，Mn_2CuO_4与MnCu_2O_4均对紫外线区域具有强烈的吸收和反射作用。该工作可以推动(Cu, Mn)_3O_4系尖晶石晶体在金属连接体涂层上的应用。

关键词(KeyWords)： 尖晶石晶体;密度泛函理论;电子结构;光学性质

Abstract:

Keywords:

基金项目(Foundation): 国家自然科学基金(51871158);; 山西省应用基础研究计划(201801D121084);; 山西省高校大学生创新创业训练计划(2019359)

作者(Author): 李刚,杨宏昊,张原硕,李凯迪,杨雯,李永堂,宫长伟

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