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

Xiao Jing Kou; Hua Ke; Chun Bo Zhu; Peter Rolfe

doi:10.1016/j.chemphys.2014.10.022

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

Xiao Jing Kou^*
, Hua Ke
, Chun Bo Zhu
, Peter Rolfe

^*Corresponding author for this work

School of Electrical Engineering and Automation, Harbin Institute of Technology
Heilongjiang University of Science and Technology
Harbin Institute of Technology

Research output: Contribution to journal › Article › peer-review

9 Scopus citations

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.

Original language	English
Pages (from-to)	1-6
Number of pages	6
Journal	Chemical Physics
Volume	446
DOIs	https://doi.org/10.1016/j.chemphys.2014.10.022
State	Published - 13 Jan 2015
Externally published	Yes

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 7 Affordable and Clean Energy

Keywords

Chemical bonding
First-principles
LiFePO
Lithium-ion battery
Wannier function

Access to Document

10.1016/j.chemphys.2014.10.022

Cite this

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title = "First-principles study of the chemical bonding and conduction behavior of LiFePO4",

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.",

keywords = "Chemical bonding, First-principles, LiFePO, Lithium-ion battery, Wannier function",

author = "Kou, \{Xiao Jing\} and Hua Ke and Zhu, \{Chun Bo\} and Peter Rolfe",

year = "2015",

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doi = "10.1016/j.chemphys.2014.10.022",

language = "英语",

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T1 - First-principles study of the chemical bonding and conduction behavior of LiFePO4

AU - Kou, Xiao Jing

AU - Ke, Hua

AU - Zhu, Chun Bo

AU - Rolfe, Peter

PY - 2015/1/13

Y1 - 2015/1/13

N2 - 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.

AB - 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.

KW - Chemical bonding

KW - First-principles

KW - LiFePO

KW - Lithium-ion battery

KW - Wannier function

UR - https://www.scopus.com/pages/publications/84911434411

U2 - 10.1016/j.chemphys.2014.10.022

DO - 10.1016/j.chemphys.2014.10.022

M3 - 文章

AN - SCOPUS:84911434411

SN - 0301-0104

VL - 446

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JO - Chemical Physics

JF - Chemical Physics

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