caa a22 4500 605512566 CHVBK 20210128100656.0 cr unu---uuuuu 210128e20150401xx s 000 0 eng 10.1007/s00894-015-2583-7 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2583-7 First principles simulation of temperature dependent electronic transition of FM-AFM phase BFO [Elektronische Daten] [Liang Bian, Jin-bao Xu, Mian-xin Song, Fa-qin Dong, Hai-liang Dong, Fa-Nian Shi, Xiao-Yan Zhang, Tao Duan] 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 (50~1500K). 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. Springer-Verlag Berlin Heidelberg, 2015 Bismuth ferrite nationallicence Density functional theory nationallicence Temperature dependent nationallicence Two-dimensional correlation analysis nationallicence Bian Liang Xinjiang Key Laboratory of Electronic Information Materials and Devices, CAS, 830011, Urumqi, Xinjiang, China aut Xu Jin-bao Xinjiang Key Laboratory of Electronic Information Materials and Devices, CAS, 830011, Urumqi, Xinjiang, China aut Song Mian-xin Laboratory for Extreme Conditions Matter Properties, South West University of Science and Technology, 621010, Mianyang, Sichuan, China aut Dong Fa-qin Laboratory for Extreme Conditions Matter Properties, South West University of Science and Technology, 621010, Mianyang, Sichuan, China aut Dong Hai-liang Department of Geology and Environmental Earth Science, Miami University, 45056, Oxford, OH, USA aut Shi Fa-Nian Department of Chemistry, CICECO, University of Aveiro, 3810-193, Aveiro, Portugal aut Zhang Xiao-Yan Laboratory for Extreme Conditions Matter Properties, South West University of Science and Technology, 621010, Mianyang, Sichuan, China aut Duan Tao Laboratory for Extreme Conditions Matter Properties, South West University of Science and Technology, 621010, Mianyang, Sichuan, China aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/4(2015-04-01), 1-10 1610-2940 21:4<1 2015 21 894 https://doi.org/10.1007/s00894-015-2583-7 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2583-7 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Bian Liang Xinjiang Key Laboratory of Electronic Information Materials and Devices, CAS, 830011, Urumqi, Xinjiang, China aut NATIONALLICENCE 700 1- Xu Jin-bao Xinjiang Key Laboratory of Electronic Information Materials and Devices, CAS, 830011, Urumqi, Xinjiang, China aut NATIONALLICENCE 700 1- Song Mian-xin Laboratory for Extreme Conditions Matter Properties, South West University of Science and Technology, 621010, Mianyang, Sichuan, China aut NATIONALLICENCE 700 1- Dong Fa-qin Laboratory for Extreme Conditions Matter Properties, South West University of Science and Technology, 621010, Mianyang, Sichuan, China aut NATIONALLICENCE 700 1- Dong Hai-liang Department of Geology and Environmental Earth Science, Miami University, 45056, Oxford, OH, USA aut NATIONALLICENCE 700 1- Shi Fa-Nian Department of Chemistry, CICECO, University of Aveiro, 3810-193, Aveiro, Portugal aut NATIONALLICENCE 700 1- Zhang Xiao-Yan Laboratory for Extreme Conditions Matter Properties, South West University of Science and Technology, 621010, Mianyang, Sichuan, China aut NATIONALLICENCE 700 1- Duan Tao Laboratory for Extreme Conditions Matter Properties, South West University of Science and Technology, 621010, Mianyang, Sichuan, China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/4(2015-04-01), 1-10 1610-2940 21:4<1 2015 21 894