First principles simulation of temperature dependent electronic transition of FM-AFM phase BFO
authors Bian, L; Xu, JB; Song, MX; Dong, FQ; Dong, HL; Shi, FN; Zhang, XY; Duan, T
nationality International
journal JOURNAL OF MOLECULAR MODELING
author keywords Bismuth ferrite; Density functional theory; Temperature dependent; Two-dimensional correlation analysis
keywords MULTIFERROIC BIFEO3; ROOM-TEMPERATURE; MAGNETIC-PROPERTIES; NANOPARTICLES; FILMS; 1ST-PRINCIPLES; POLARIZATION; DYNAMICS
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 similar to 1500 K). The results suggest that the heat accumulation accelerates the O-2p(4) orbital splitting, inducing the Fe3+-3d(5) -> Fe2+-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 Fe3+-3d(5), in comparison to the O -> Bi-6p(3)+ Fe3+-3d(5)d(0) on the orientations (001) and (101). This study offers new perspective on the improvement of BFO-based temperature-sensitive device.
publisher SPRINGER
issn 1610-2940
year published 2015
volume 21
issue 4
digital object identifier (doi) 10.1007/s00894-015-2583-7
web of science category Biochemistry & Molecular Biology; Biophysics; Chemistry, Multidisciplinary; Computer Science, Interdisciplinary Applications
subject category Biochemistry & Molecular Biology; Biophysics; Chemistry; Computer Science
unique article identifier WOS:000351477800025
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journal analysis (jcr 2019):
journal impact factor 1.346
5 year journal impact factor 1.306
category normalized journal impact factor percentile 19.733
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