Doping some elements on Li site of LLZO is an effective method to stabilize it as cubic phase and improve Li⁺ conductivity. The reported possible Li site elements calculated by first principle are Be, B, Al, Fe, Zn, Ga and the Ga-doped LLZO shows the a higher conductivity than other LLZO. However, whether these elements all can stable LLZO as cubic phase are needed to be verified and the reason of Ga exhibits higher conductivity is not clear enough. In this work, all these elements are tried to be doped on Li site and the results show that the Al, or Fe, or Ga can stable LLZO as cubic phase while the others does not. The Ga-doped LLZO exhibits the highest conductivity of 1.31×10⁻³ S•cm^-1 due to the transform of group space from Ia-3d to I-43d, shorter distances between different Li⁺, and Ga can improve the grain size.

在LLZO的Li位点掺杂一些元素是一种有效的方法，可将其稳定为立方相并提高Li ⁺电导率。据报道，通过第一原理计算出的可能的Li位点元素为Be，B，Al，Fe，Zn，Ga，并且掺Ga的LLZO显示出比其他LLZO更高的电导率。但是，这些元素是否都能够稳定立方相态的LLZO尚待验证，而Ga导电性较高的原因尚不清楚。在这项工作中，所有这些元素都试图在Li位置掺杂，结果表明Al，Fe，Ga可以使LLZO稳定为立方相，而其他元素则不能。Ga掺杂的LLZO具有最高的电导率1.31×10 ^-3 S•cm ^-1由于基团空间从Ia-3d转变为I-43d，不同Li ⁺和Ga之间的距离更短可以改善晶粒尺寸。