Structural, magnetic, and energetic properties of Na2FePO4F, Li2FePO4F, NaFePO4F, and LiFePO4F from ab initio calculations

In this paper, we report on Na2FePO4F and Li2FePO4F, which are materials that are used as cathodes in batteries, using density functional theory with the LDA, LDA+U, GGA, or GGA+U approximations. Specifically, we study their crystal structure, electronic structure, and magnetic properties and provide similar information about the intermediate compounds LiFePO4F and NaFePO4F. Finally, the intercalation voltages of the corresponding batteries are calculated using various exchange-correlation approximations and conclusions are drawn about which one is the most suitable to use for the study of this class of materials.