Citation: Hanmei HUANG, Shiyong WEI, Xiaolong CHEN, Zhongkui XIE, Wenjun XIANG, Rui WANG. Effect of external electric field on the electronic structure of ferrite using the density functional theory simulation[J]. Chinese Journal of Inorganic Chemistry, ;2024, 40(2): 361-372. doi: 10.11862/CJIC.20230230 shu

Effect of external electric field on the electronic structure of ferrite using the density functional theory simulation

1.
Dazhou Key Laboratory of Advanced Technology for Fiber Materials, School of Chemistry & Chemical Engineering, Sichuan Institute of Arts and Science, Dazhou, Sichuan 635000, China
2.
School of Chemical and Environmental Engineering, Hubei Minzu University, Enshi, Hubei 610000, China

Corresponding author: Rui WANG, wangrui20190819@163.com
Received Date: 14 June 2023
Revised Date: 22 December 2023

Figures(11)

In this work, the electronic structure of three ferrites, Fe₂O₃ (hematite), Fe₃O₄ (magnetite), and α-FeOOH (goethite), have been calculated with the density functional theory (DFT) under external electric field (E) for investigating the effect of the external electric field on the electronic structure of ferrites. It was found that the external electric field could continue to decrease the band gap by 0.36, 0.12, and 0.34 eV under an E of 0.01 V·nm^-1 through signally changing the valance band maximum. When it increased to 0.1 V·nm^-1, Fe₂O₃ would be broken down by the external electronic field, causing a breaking of the Fe—O bond and a delocalization among Fe atoms along the E direction. At the same time, Fe₃O₄ and α-FeOOH could maintain their crystal with some effect on the localization and energy of the electron. In addition, it showed a degeneration of the valance electron for three ferrites under the external electric field. For Fe₂O₃, the Hirshfeld charge of the Fe atoms was reduced while improved for the O atoms along with an increase in the external electronic field. Interestingly, the Hirshfeld charge for both Fe atoms with the form charge of +2 and +3 in Fe₃O₄ was not influenced by the external electronic field. As for α-FeOOH, the unit of FeO₆ located on the edge of the chain was more sensitive than that of the body FeO₆ in the chain towards the external electronic field. Meanwhile, the H atom of the terminated -OH in α-FeOOH exhibited a disproportionated response on the Hirshfeld charge under the external electronic field. With the spin of electrons in ferrites, increasing the external electronic field would improve the spin of electrons in Fe₃O₄ while reducing it in α-FeOOH among an E of 0.001-0.1 V·nm^-1.
- external electric field,
- ferrite,
- electronic structure,
- density functional theory simulation
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