Herein, the structure and electronic properties of Ti‐doped LiCoO₂ have been studied systematically using the first‐principles projector augmented wave (PAW) method based on density functional theory (DFT). The structure is distorted due to the presence of Co²⁺ after Ti doping. When the concentration of dopant Ti is less than 5.6%, the volume change of unit cell is independent of the Ti‐doped concentration, but at higher dopant Ti concentration, the volume of unit cell increases with increase of dopant Ti concentration. Meanwhile, it is also found that the Li‐ion diffusion rate and electronic conductivity are improved, and the concentration of dopant Ti has little effect on the redox potential. These results can promote Ti‐doped layered Li transition metal oxide cathode materials’ studies and improve layered Li transition metal oxide cathode materials design for Li‐ion batteries (LIBs).

中文翻译：

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Ti掺杂LiCoO2的结构和电子性质的第一性原理研究

在此，已使用基于密度泛函理论（DFT）的第一原理投影仪增强波（PAW）方法对掺Ti的LiCoO ₂的结构和电子性能进行了系统研究。由于存在Co ²⁺而导致结构变形钛掺杂后。当掺杂剂Ti的浓度小于5.6％时，晶胞的体积变化与掺杂Ti的浓度无关，但是在掺杂剂Ti浓度较高时，晶胞的体积随掺杂剂Ti浓度的增加而增加。同时，还发现锂离子扩散速率和电子电导率得到改善，并且掺杂剂Ti的浓度对氧化还原电势影响很小。这些结果可以促进掺钛的层状Li过渡金属氧化物阴极材料的研究，并改善锂离子电池（LIB）的层状Li过渡金属氧化物阴极材料的设计。