Fig. 5
Theoretical calculation result of the interphase energy and the extraction of lithium ions. a Density functional theory (DFT)-based first-principles calculations of the energy difference between antiphase boundary and bulk. The structure models for the calculations are shown at each point. The red dashed line indicates the result without considering oxygen vacancies. The green line shows the result considering oxygen vacancies at a high delithiation state. b Theoretical calculation results of the interface energy. The pink line shows the result of the bare structure. The blue color curve is from the Mg2+ doping setup
