中国有色金属学报(英文版)
Transactions of Nonferrous Metals Society of China
| Vol. 22 No. 2 February 2012 |
FeF2 by first-principle calculation
（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）
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.
Key words: magnetic moment; electronic structure; bonding mechanism; FeF2; lithium-ion battery
