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

The stabilities and electronic structure of LiFePO4 (001), (010) and (100) surfaces have been studied using the first-principles method. Calculated cleavage energies show that LiFePO4 (010) is the most stable termination. Large differences in electronic density of states are observed between the LiFePO4 (001) and (100) surfaces comparing to the counterpart of the bulk, due to the broken symmetry at the surface. However, the electronic structure of LiFePO4 (010) is quite similar to the bulk. Furthermore, the magnetic moments of Fe atom at the (010) surface are very similar to that of bulk, which is in accordance with their electronic properties. (C) 2008 Elsevier B.V. All rights reserved.