First-principles studies on surface electronic structure and stability of LiFePO4

The stabilities and electronic structure of LiFePO4 (0 0 1), (0 1 0) and (1 0 0) surfaces have been studied using the first-principles method. Calculated cleavage energies show that LiFePO4 (0 1 0) is the most stable termination. Large differences in electronic density of states are observed between the LiFePO4 (0 0 1) and (1 0 0) surfaces comparing to the counterpart of the bulk, due to the broken symmetry at the surface. However, the electronic structure of LiFePO4 (0 1 0) is quite similar to the bulk. Furthermore, the magnetic moments of Fe atom at the (0 1 0) surface are very similar to that of bulk, which is in accordance with their electronic properties.