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基于第一性原理对双Ti掺杂下相邻位置氧空位形成能以及整体缺陷结合能进行计算,阐述不同相对位置双Ti掺杂对氧空位形成以及整体缺陷稳定性的影响。另外通过配置双Ti之间氧空位数量及其价态来研究电子局域函数及Ti离子的部分态密度(PDOS),模拟计算结果说明了既存氧空位及其所带电荷对Ti离子的影响,并且揭示了掺杂的Ti离子对于氧空位电子局域的重要作用。提出了氧空位辅助Ti离子形成局部导电细丝的阻变机制模型,从而解释了实验中得出的Ti掺杂对于ZrO2的形成电压,均匀性等相关阻变性能改进的原因。
Based on the first principle, the oxygen vacancy formation energy and the total defect binding energy at the adjacent sites with double Ti doping were calculated. The effect of double Ti doping with different relative positions on the formation of oxygen vacancies and the overall defect stability was discussed. In addition, the partial electron density (PDOS) and partial state density (PDOS) of the Ti ion were also studied by configuring the number of oxygen vacancies between double Ti and their valence states. The simulation results show that the existing vacancies and the charge on the Ti ion affect the Ti ion. And reveals the important role of doped Ti ions in the oxygen vacancy electron region. This paper presents a model for the resistance change mechanism of oxygen vacancies assisted by Ti ions to form local conductive filaments, which explains the reason why the Ti doping obtained in the experiment can improve the resistivity change related to the formation voltage and uniformity of ZrO2.