Published January 13, 2015 | Version v1
Journal article Metadata-only

First-principles study of the chemical bonding and conduction behavior of LiFePO4

Creators

  • 1. Heilongjiang Institute of Science and Technology, Harbin 150022 (China)
  • 2. School of Electrical Engineering and Automation, Harbin Institute of Technology, Harbin 150001 (China)
  • 3. Institute for Advanced Ceramics, School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001 (China)

Description

Highlights: • Identified unstable chemical bonding between Fe–O1 and Fe–O2 during delithiation. • Demonstrated fundamental role of Fe–O3 chemical bonding on conductivity of LiFePO4. • Hopping process can be described by the calculation of polarization of a charged supercell. - Abstract: The electronic structure and chemical bonding of LiFePO4 were calculated using maximally-localized Wannier functions within the framework of the first-principles method. Comparison of the shifts in Wannier centers between LiFePO4 and delithiated reference (FePO4)r structures demonstrated the unstable chemical bonding of Fe–O1 and Fe–O2 during delithiation. The contribution of each orbital to the small-polaron polarization field was discussed in detail. The small polaron hopping is accompanied by a very small polarization field with the value of 0.049 C/m2. Results of our calculations showed that the chemical bonding of Fe–O3 has an important function in the low-temperature conductivity of LiFePO4

Availability note (English)

Available from http://dx.doi.org/10.1016/j.chemphys.2014.10.022

Additional details

Identifiers

DOI
10.1016/j.chemphys.2014.10.022;
PII
S0301-0104(14)00301-2;

Publishing Information

Journal Title
Chemical Physics
Journal Volume
446
Journal Page Range
p. 1-6
ISSN
0301-0104
CODEN
CMPHC2

INIS

Country of Publication
Netherlands
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
46125043
Subject category
S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
Descriptors DEI
CHEMICAL BONDS; COMPARATIVE EVALUATIONS; ELECTRIC CONDUCTIVITY; ELECTRONIC STRUCTURE; IRON; IRON PHOSPHATES; LITHIUM COMPOUNDS; LITHIUM ION BATTERIES; LITHIUM IONS; OXYGEN; POLARIZATION; POLARONS
Descriptors DEC
ALKALI METAL COMPOUNDS; CHARGED PARTICLES; ELECTRIC BATTERIES; ELECTRICAL PROPERTIES; ELECTROCHEMICAL CELLS; ELEMENTS; ENERGY STORAGE SYSTEMS; ENERGY SYSTEMS; EVALUATION; IONS; IRON COMPOUNDS; METALS; NONMETALS; OXYGEN COMPOUNDS; PHOSPHATES; PHOSPHORUS COMPOUNDS; PHYSICAL PROPERTIES; QUASI PARTICLES; TRANSITION ELEMENT COMPOUNDS; TRANSITION ELEMENTS

Optional Information

Copyright
Copyright (c) 2014 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.