First-principles studies on the structural and electronic properties of Li-ion battery cathode material CuF2

被引：22

作者：

Zheng, Y. ^{[1
,2
]}

Zhang, P. ^{[1
,2
]}

Wu, S. Q. ^{[1
,2
]}

Wen, Y. H. ^{[1
,2
]}

Zhu, Z. Z. ^{[1
,2
,3
]}

Yang, Y. ^{[4
]}

机构：

[1] Xiamen Univ, Dept Phys, Xiamen 361005, Peoples R China

[2] Xiamen Univ, Inst Theoret Phys & Astrophys, Xiamen 361005, Peoples R China

[3] Fujian Prov Key Lab Theoret & Computat Chem, Xiamen 361005, Peoples R China

[4] Xiamen Univ, State Key Lab Phys Chem Solid Surfaces, Xiamen 361005, Peoples R China

来源：

SOLID STATE COMMUNICATIONS | 2012年 / 152卷 / 17期

基金：

中国国家自然科学基金;

关键词：

Insulators; Crystal structure and symmetry; Electronic band structure; Exchange and superexchange; TOTAL-ENERGY CALCULATIONS; METAL FLUORIDE NANOCOMPOSITES; WAVE BASIS-SET; AB-INITIO; MOLECULAR-DYNAMICS; LITHIUM; ELECTROCHEMISTRY; FEF3; REACTIVITY; STABILITY;

D O I：

10.1016/j.ssc.2012.06.018

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The 3d transition metal binary compounds have been extensively investigated for a large multi-electron redox capacity through reversible electrochemical reactions. Here, the structural, electronic and magnetic properties of CuF2 are studied by the first-principles calculations within both the generalized gradient approximation (GGA) and GGA+U frameworks. Our results show that the antiferromagnetic (AFM) configuration of CuF2 is more stable than the ferromagnetic (FM) one, which is consistent with experiments. The analysis of the electronic density of states (DOS) shows that CuF2 is a classic Mott-Hubbard insulator with a large d-d type band gap, which is similar to the case of FeF3. Moreover, small spin polarizations were found on the sites of fluorin ions, which accords with a fluorin-mediated superexchange mechanism for the Cu-Cu magnetic interaction. (C) 2012 Elsevier Ltd. All rights reserved.

引用

页码：1703 / 1706

页数：4

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