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Title: 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 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.
Authors:
 [1] ;  [2] ;  [3] ;  [2] ;  [4]
  1. School of Opto-electronic and Communication Engineering, Xiamen University of Technology, Xiamen 361024 (China)
  2. Department of Physics and Institute of Theoretical Physics and Astrophysics, Xiamen University, Xiamen 361005 (China)
  3. State Key Lab for Physical Chemistry of Solid Surfaces, Xiamen University, Xiamen 361005 (China)
  4. (China)
Publication Date:
OSTI Identifier:
22475677
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Solid State Chemistry; Journal Volume: 227; Other Information: Copyright (c) 2015 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ANTIFERROMAGNETISM; CATHODES; CHARGE DENSITY; DEFORMATION; DENSITY OF STATES; ELECTRIC POTENTIAL; ELECTRONIC STRUCTURE; FLUORINE IONS; GROUND STATES; IRON FLUORIDES; LITHIUM ION BATTERIES; MAGNETIC PROPERTIES; MOLYBDENUM FLUORIDES; SPIN ORIENTATION