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

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。

In this paper, the density of states and energy band structure of the mono-clinic crystal in low temperature and the tetragonal crystal in high temperature have been studied by first-principle. After analysis, the monoclinic crystal in low temperature show insulating and the tetragonal crystal in high temperature show the metal property. We have substituted the partial Ta atoms for V atoms in the monoclinic crystal and computed the case of substitution doping. The phase transition temperature was decreased from 68to50. The results agree well with the experiment results. It indicates that our calculations could provide effective guidance for VO2 experiments.