First-principles study of lattice dynamics of LiFePO4

Siqi Shi; Hua Zhang; Xuezhi Ke; Chuying Ouyang; Minsheng Lei; Liquan Chen

doi:10.1016/j.physleta.2009.09.014

First-principles study of lattice dynamics of LiFePO₄

Siqi Shi^*
, Hua Zhang
, Xuezhi Ke
, Chuying Ouyang
, Minsheng Lei
, Liquan Chen

^*Corresponding author for this work

School of Physics and Electronic Science

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

57 Scopus citations

Abstract

Lattice dynamics of lithium iron orthophosphate (LiFePO₄) isostructural with olivine have been investigated using the first-principles calculations taking into account the on-site Coulomb interaction within the GGA + U scheme. Born effective charge tensors, phonon frequencies at the Brillouin zone center and phonon dispersion curves are calculated and analyzed. The Born effective charge tensors exhibit anisotropy, which gives a convincing evidence for the one-dimensional Li migration tunnel along the [010] direction in LiFePO₄, which has been proposed by other theoretical calculations and experimental observation. The calculated phonon frequencies at the Γ point of the Brillouin zone show good agreement with the available experimental observations.

Original language	English
Pages (from-to)	4096-4100
Number of pages	5
Journal	Physics Letters, Section A: General, Atomic and Solid State Physics
Volume	373
Issue number	44
DOIs	https://doi.org/10.1016/j.physleta.2009.09.014
State	Published - 26 Oct 2009

Keywords

First-principles calculations
Lattice dynamics
Lithium iron phosphate

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10.1016/j.physleta.2009.09.014

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title = "First-principles study of lattice dynamics of LiFePO4",

abstract = "Lattice dynamics of lithium iron orthophosphate (LiFePO4) isostructural with olivine have been investigated using the first-principles calculations taking into account the on-site Coulomb interaction within the GGA + U scheme. Born effective charge tensors, phonon frequencies at the Brillouin zone center and phonon dispersion curves are calculated and analyzed. The Born effective charge tensors exhibit anisotropy, which gives a convincing evidence for the one-dimensional Li migration tunnel along the [010] direction in LiFePO4, which has been proposed by other theoretical calculations and experimental observation. The calculated phonon frequencies at the Γ point of the Brillouin zone show good agreement with the available experimental observations.",

keywords = "First-principles calculations, Lattice dynamics, Lithium iron phosphate",

author = "Siqi Shi and Hua Zhang and Xuezhi Ke and Chuying Ouyang and Minsheng Lei and Liquan Chen",

year = "2009",

month = oct,

day = "26",

doi = "10.1016/j.physleta.2009.09.014",

language = "英语",

volume = "373",

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journal = "Physics Letters, Section A: General, Atomic and Solid State Physics",

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TY - JOUR

T1 - First-principles study of lattice dynamics of LiFePO4

AU - Shi, Siqi

AU - Zhang, Hua

AU - Ke, Xuezhi

AU - Ouyang, Chuying

AU - Lei, Minsheng

AU - Chen, Liquan

PY - 2009/10/26

Y1 - 2009/10/26

N2 - Lattice dynamics of lithium iron orthophosphate (LiFePO4) isostructural with olivine have been investigated using the first-principles calculations taking into account the on-site Coulomb interaction within the GGA + U scheme. Born effective charge tensors, phonon frequencies at the Brillouin zone center and phonon dispersion curves are calculated and analyzed. The Born effective charge tensors exhibit anisotropy, which gives a convincing evidence for the one-dimensional Li migration tunnel along the [010] direction in LiFePO4, which has been proposed by other theoretical calculations and experimental observation. The calculated phonon frequencies at the Γ point of the Brillouin zone show good agreement with the available experimental observations.

AB - Lattice dynamics of lithium iron orthophosphate (LiFePO4) isostructural with olivine have been investigated using the first-principles calculations taking into account the on-site Coulomb interaction within the GGA + U scheme. Born effective charge tensors, phonon frequencies at the Brillouin zone center and phonon dispersion curves are calculated and analyzed. The Born effective charge tensors exhibit anisotropy, which gives a convincing evidence for the one-dimensional Li migration tunnel along the [010] direction in LiFePO4, which has been proposed by other theoretical calculations and experimental observation. The calculated phonon frequencies at the Γ point of the Brillouin zone show good agreement with the available experimental observations.

KW - First-principles calculations

KW - Lattice dynamics

KW - Lithium iron phosphate

UR - https://www.scopus.com/pages/publications/74249100413

U2 - 10.1016/j.physleta.2009.09.014

DO - 10.1016/j.physleta.2009.09.014

M3 - 文章

AN - SCOPUS:74249100413

SN - 0375-9601

VL - 373

SP - 4096

EP - 4100

JO - Physics Letters, Section A: General, Atomic and Solid State Physics

JF - Physics Letters, Section A: General, Atomic and Solid State Physics

IS - 44

ER -

First-principles study of lattice dynamics of LiFePO₄

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Keywords

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