| 第一性原理计算FeF_2的磁性、结构及电子性能(英文) |
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| 引用本文： | 杨振华,王先友,刘黎,苏旭平.第一性原理计算FeF_2的磁性、结构及电子性能(英文)[J].中国有色金属学会会刊,2012,22(2):386-390. |
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| 作者姓名： | 杨振华 王先友 刘黎 苏旭平 |
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| 作者单位： | 湘潭大学材料与光电物理学院;湘潭大学化学学院;湘潭大学材料设计及制备技术湖南省重点实验室 |
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| 基金项目： | 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 |
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| 摘 要： | 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。
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| 关 键 词： | 磁矩 电子结构 成键机理 FeF2 锂离子电池 |
| 收稿时间： | 8 April 2011 |
Structural,magnetic and electronic properties of FeF2 by first-principle calculation |
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| YANG Zhen-hua,WANG Xian-you,LIU Li,SU Xu-ping.Structural,magnetic and electronic properties of FeF2 by first-principle calculation[J].Transactions of Nonferrous Metals Society of China,2012,22(2):386-390. |
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| Authors: | YANG Zhen-hua WANG Xian-you LIU Li SU Xu-ping |
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| Affiliation: | 1.Faculty of Materials,Optoelectronics and Physics,Xiangtan University,Xiangtan 411105,China;2.School of Chemistry,Xiangtan University,Xiangtan 411105,China;3.Key Laboratory of Materials Design and Preparation Technology of Hunan Province,Xiangtan University,Xiangtan 411105,China |
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| Abstract: | 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 Ueff 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. |
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| Keywords: | magnetic moment electronic structure bonding mechanism FeF2 lithium-ion battery |
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