Structural and electronic properties of Li-ion battery cathode material MoF{sub 3} from first-principles

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 MoF{sub 3} are studied by the first-principles calculations within both the generalized gradient a...

Full description

Saved in:
Bibliographic Details
Published inJournal of solid state chemistry Vol. 227
Main Authors Li, A.Y., Wu, S.Q., Yang, Y., Zhu, Z.Z., Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University, Xiamen 361005
Format Journal Article
LanguageEnglish
Published United States 15.07.2015
Subjects
ANTIFERROMAGNETISM
CATHODES
CHARGE DENSITY
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
DEFORMATION
DENSITY OF STATES
ELECTRIC POTENTIAL
ELECTRONIC STRUCTURE
FLUORINE IONS
GROUND STATES
IRON FLUORIDES
LITHIUM ION BATTERIES
MAGNETIC PROPERTIES
MOLYBDENUM FLUORIDES
SPIN ORIENTATION
Online AccessGet full text

Cover

More Information
Summary: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 MoF{sub 3} are studied by the first-principles calculations within both the generalized gradient approximation (GGA) and GGA+U frameworks. Our results show that the antiferromagnetic configuration of MoF{sub 3} is more stable than the ferromagnetic one, which is consistent with experimental results. The analysis of the electronic density of states shows that MoF{sub 3} is a Mott–Hubbard insulator with a d–d type band gap, which is similar to the case of FeF{sub 3}. 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. - Graphical abstract: Deformation charge density and spin-density for MoF{sub 3} in the AF configuration. - Highlights: • The ground state of MoF{sub 3} is shown to be antiferromagnetic, in consistent with experiments. • The electronic states show that MoF{sub 3} is a Mott–Hubbard insulator with a d–d type band gap. • A fluorine-mediated super-exchange mechanism for the Mo–Mo magnetic interaction is shown.
ISSN:0022-4596
1095-726X
DOI:10.1016/J.JSSC.2015.03.019