钽掺杂VO_2电学性质第一性原理研究A Research into Electronic Property on the First-principle of Tantalum- doped Vanadium Dioxide
周玉坤
摘要(Abstract)：
采用第一性原理研究了低温单斜型和高温四方型结构的VO2电子态密度和能带结构。通过分析发现,单斜晶型常温下呈现绝缘体特性,四方晶型高温下呈现金属性;计算了替位掺杂Ta原子的单斜VO2晶体,发现相变温度从68℃下降到50℃。文章计算与实验结果符合,表明第一原理计算能为掺杂改性实验提供有效指导。
关键词(KeyWords)： VO2;能带结构;掺杂;钽原子
基金项目(Foundation):
作者(Author): 周玉坤
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