Structural,magnetic and electronic properties of FeF_2 by first-principle calculation  

第一性原理计算FeF_2的磁性、结构及电子性能(英文)

作　　者：杨振华[1,2,3] 王先友[1,2,3] 刘黎[1,2,3] 苏旭平[3] 

机构地区：[1]湘潭大学材料与光电物理学院,湘潭411105 [2]湘潭大学化学学院,湘潭411105 [3]湘潭大学材料设计及制备技术湖南省重点实验室,湘潭411105

出　　处：《Transactions of Nonferrous Metals Society of China》2012年第2期386-390,共5页中国有色金属学报（英文版）

基　　金：Foundation item: Project (20871101) supported by the National Natural Science Foundation of China;Project (09C945) supported by the Scientific Research Fund of Hunan Provincial Education Department,China

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 （Ueff）, it is found that the optimum value of Uefr is equal to 4 eV, the magnetic moment is 3.752 μB 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.采用第一性原理方法研究FeF2的磁性、电子结构和成键机理。通过计算不同U值下的的晶格参数和磁矩,获得最佳的有效U值(Ueff)为4eV,此时计算Fe的磁矩和晶格参数c与a的比值分别3.752μB和0.704,与实验结果吻合。此外,基于GGA+U方法,利用对电子局域函数,Bader电荷和总电荷的分析来研究FeF2的电子结构和成键机理,结果表明Fe和F之间含有离子键和共价键的特征。

关 键 词：magnetic moment electronic structure bonding mechanism FeF2 lithium-ion battery 

分 类 号：O614.411[理学—无机化学]