Computational screening of doping schemes for LiTi2(PO4)3 as cathode coating materials*

Project supported by the National Natural Science Foundation of China (Grant No. 51772321), and the National Key R&D Program of China (Grant No. 2017YFB0701602), and the Youth Innovation Promotion Association, China (Grant No. 2016005). The Shanghai Supercomputer Center provided the computing resources.

Wang Yu-Qi1, 2, Sun Xiao-Rui1, 2, Xiao Rui-Juan1, 2, †, Chen Li-Quan1, 2
       

The ionic migration channels of LTP. The black isosurface with the isovalue of 0.87 eV indicates the Li+ migration pathways, which show 3D characteristics.