First-principles study of the electronic structure and elastic property of Lix FePO4

被引：6

作者：

Ru Qiang ^{[1
]}

Hu She-Jun ^{[1
]}

Zhao Ling-Zhi ^{[1
]}

机构：

[1] S China Normal Univ, Sch Phys & Telecommun Engn, Lab Quantum Informat Technol, Guangzhou 510006, Guangdong, Peoples R China

来源：

ACTA PHYSICA SINICA | 2011年 / 60卷 / 03期

基金：

中国国家自然科学基金;

关键词：

lithium ion battery; LiFePO4; electronic structure; elastic property; 1ST PRINCIPLES; PHOSPHO-OLIVINES; LIFEPO4; ANODE; TEMPERATURE; BATTERIES; MECHANISM; CAPACITY;

D O I：

10.7498/aps.60.036301

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Based on density functional theory of the first-principle, the electronic structures of LiFexPO4(x = 0. 0, 0. 75, 1.0) are calculated. The calculated results show that Fe3d states restrained by crystalline field cannot contribute to free electrons even though Fe3d states cross the Fermi level. Meanwhile, Fe-O bond is beneficial to stabilize the alloy structure due to the p-d hybrid orbital. With lithium ion extraction, the enhanced covalent bonds appear. In LixFePO4 system, the strength of covalent bond is in the order of P-O > Fe-O > Li-O. LixFePO4 system displays brittleness of material characteristic, and the LixFePO4 (x = 1. 0, 0.75) with lithium intercalation have stronger average bonding strength than that of FePO4.

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页数：10

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