Structural and electronic properties of Li-ion battery cathode material MoF3 from first-principles
- 化学化工－已发表论文 
The transition metal fluorides have been extensively investigated recently as the electrode materials with high working voltage and large capacity. The structural, electronic and magnetic properties of MoF3 are studied by the first-principles calculations within both the generalized gradient approximation (GGA) and GGA-I-U frameworks. Our results show that the antiferromagnetic configuration of MoF3 is more stable than the ferromagnetic one, which is consistent with experimental results. The analysis of the electronic density of states shows that MoF3 is a Mott-Hubbard insulator with a d-d type band gap, which is similar to the case of FeF3. Moreover, small spin polarizations were found on the sites of fluorine ions, which accords with a fluorine-mediated superexchange mechanism for the Mo-Mo magnetic interaction.