AI Article Synopsis
- - The study investigates how temperature influences electronic transitions in BiFeO3 (BFO), which is crucial for developing temperature-sensitive devices.
- - Using density functional theory (DFT) and two-dimensional correlation analysis (2D-CA), the researchers found that increasing temperature leads to changes in electron behavior and orbital splitting.
- - The crystallographic orientation significantly affects electronic transitions, with orientation (111) showing different electron transfer processes compared to orientations (001) and (101), providing insights for enhancing BFO device performance.
Article 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-2p(4) orbital splitting, inducing the Fe(3+)-3d(5) → Fe(2+)-3d(5)d(0) 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 Fe(3+)-3d(5), in comparison to the O → Bi-6p(3) + Fe(3+)-3d(5)d(0) on the orientations (001) and (101). This study offers new perspective on the improvement of BFO-based temperature-sensitive device.
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| http://dx.doi.org/10.1007/s00894-015-2583-7 | DOI Listing |
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