Structural, magnetic and electronic properties of FeF2 by first-principle calculation

被引：8

作者：

Yang Zhen-hua ^{[1
,2
,3
]}

Wang Xian-you ^{[1
,2
,3
]}

Liu Li ^{[1
,2
,3
]}

Su Xu-ping ^{[3
]}

机构：

[1] Xiangtan Univ, Fac Mat Optoelect & Phys, Xiangtan 411105, Peoples R China

[2] Xiangtan Univ, Sch Chem, Xiangtan 411105, Peoples R China

[3] Xiangtan Univ, Key Lab Mat Design & Preparat Technol Hunan Prov, Xiangtan 411105, Peoples R China

来源：

TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA | 2012年 / 22卷 / 02期

基金：

中国国家自然科学基金;

关键词：

magnetic moment; electronic structure; bonding mechanism; FeF2; lithium-ion battery; TOTAL-ENERGY CALCULATIONS; RUTILE-TYPE COMPOUNDS; AB-INITIO; FLUORIDE;

D O I：

10.1016/S1003-6326(11)61188-6

中图分类号：

TF [冶金工业];

学科分类号：

0806 ;

摘要：

First-principle calculation was used to investigate the magnetic properties, electronic structure and bonding mechanism of FeF2. By calculating the lattice parameters and magnetic moment as a function of effective interaction parameter (U-eff), it is found that the optimum value of U-eff is equal to 4 eV, the magnetic moment is 3.752 mu B and the value of c/a is 0.704, which are in good agreement with the experiment results. Simultaneously, on the basis of GGA+U method, the electronic structure and bonding mechanism of FeF2 were investigated by the analysis of electron localization function, Bader charge and total charge density. The results show that the bonding behavior between Fe and F atoms is a combination of ionic and covalent bond.

引用

页码：386 / 390

页数：5

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