Structural and electronic properties of Liion battery cathode material MoF{sub 3} from firstprinciples
Abstract
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 firstprinciples 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 fluorinemediated superexchange mechanism for the Mo–Mo magnetic interaction.  Graphical abstract: Deformation charge density and spindensity 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 fluorinemediated superexchange mechanism for the Mo–Mo magnetic interaction is shown.
 Authors:
 School of Optoelectronic and Communication Engineering, Xiamen University of Technology, Xiamen 361024 (China)
 Department of Physics and Institute of Theoretical Physics and Astrophysics, Xiamen University, Xiamen 361005 (China)
 State Key Lab for Physical Chemistry of Solid Surfaces, Xiamen University, Xiamen 361005 (China)
 (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
Citation Formats
Li, A.Y., Wu, S.Q., Yang, Y., Zhu, Z.Z., Email: zzhu@xmu.edu.cn, and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University, Xiamen 361005. Structural and electronic properties of Liion battery cathode material MoF{sub 3} from firstprinciples. United States: N. p., 2015.
Web. doi:10.1016/J.JSSC.2015.03.019.
Li, A.Y., Wu, S.Q., Yang, Y., Zhu, Z.Z., Email: zzhu@xmu.edu.cn, & Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University, Xiamen 361005. Structural and electronic properties of Liion battery cathode material MoF{sub 3} from firstprinciples. United States. doi:10.1016/J.JSSC.2015.03.019.
Li, A.Y., Wu, S.Q., Yang, Y., Zhu, Z.Z., Email: zzhu@xmu.edu.cn, and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University, Xiamen 361005. 2015.
"Structural and electronic properties of Liion battery cathode material MoF{sub 3} from firstprinciples". United States.
doi:10.1016/J.JSSC.2015.03.019.
@article{osti_22475677,
title = {Structural and electronic properties of Liion battery cathode material MoF{sub 3} from firstprinciples},
author = {Li, A.Y. and Wu, S.Q. and Yang, Y. and Zhu, Z.Z., Email: zzhu@xmu.edu.cn and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University, Xiamen 361005},
abstractNote = {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 firstprinciples 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 fluorinemediated superexchange mechanism for the Mo–Mo magnetic interaction.  Graphical abstract: Deformation charge density and spindensity 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 fluorinemediated superexchange mechanism for the Mo–Mo magnetic interaction is shown.},
doi = {10.1016/J.JSSC.2015.03.019},
journal = {Journal of Solid State Chemistry},
number = ,
volume = 227,
place = {United States},
year = 2015,
month = 7
}

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