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First principles simulation of temperature dependent electronic transition of FM-AFM phase BFO

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Abstract

Understanding how temperature affects the electronic transitions of BFO is important for design of BiFeO3 (BFO)-based temperature-sensitive device. Hitherto, however, there have been only very limited reports of the quantitative simulation. Here, we used density functional theory (DFT) and two-dimensional correlation analysis (2D-CA) techniques to calculate the systematic variations in electronic transitions of BFO crystal, over a range of temperature (50~1500 K). The results suggest that the heat accumulation accelerates the O-2p4 orbital splitting, inducing the Fe3+-3d5 → Fe2+-3d5d0 charge disproportionation. The origin is observed as the temperature-dependent electron transfer process changes from threefold degeneracy to twofold degeneracy. Additionally, the crystallographic orientation (111) can be used to control the 2p-hole-induced electronic transition as O → unoccupied Fe3+-3d5, in comparison to the O → Bi-6p3 + Fe3+-3d5d0 on the orientations (001) and (101). This study offers new perspective on the improvement of BFO-based temperature-sensitive device.

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Acknowledgments

The authors acknowledge the financial supports by National Natural Science Foundation of China (41302029, 41130746, 41302027, and 41272050), International Technology Cooperation Foundation of Autonomous Region (20136009), West Light Foundation of The Chinese Academy of Sciences (RCPY201206), Key Fund Project of Sichuan Provincial (13ZA0163 and 2012JYZ002), Science and Technology Program of Urumqi (Y131020006), and Fundamental Science on Nuclear Waste and Environmental Security Laboratory (12zxnp05).

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Authors and Affiliations

  1. Xinjiang Key Laboratory of Electronic Information Materials and Devices, CAS, Urumqi, 830011, Xinjiang, China

    Liang Bian & Jin-bao Xu

  2. Laboratory for Extreme Conditions Matter Properties, South West University of Science and Technology, Mianyang, 621010, Sichuan, China

    Mian-xin Song, Fa-qin Dong, Xiao-Yan Zhang & Tao Duan

  3. Department of Geology and Environmental Earth Science, Miami University, Oxford, OH, 45056, USA

    Hai-liang Dong

  4. Department of Chemistry, CICECO, University of Aveiro, Aveiro, 3810-193, Portugal

    Fa-Nian Shi

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  1. Liang Bian
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Correspondence to Liang Bian.

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Bian, L., Xu, Jb., Song, Mx. et al. First principles simulation of temperature dependent electronic transition of FM-AFM phase BFO. J Mol Model 21, 91 (2015). https://doi.org/10.1007/s00894-015-2583-7

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