First principles simulation of temperature dependent electronic transition of FM-AFM phase BFO
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| 008 | 210128e20150401xx s 000 0 eng | ||
| 024 | 7 | 0 | |a 10.1007/s00894-015-2583-7 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2583-7 | ||
| 245 | 0 | 0 | |a First principles simulation of temperature dependent electronic transition of FM-AFM phase BFO |h [Elektronische Daten] |c [Liang Bian, Jin-bao Xu, Mian-xin Song, Fa-qin Dong, Hai-liang Dong, Fa-Nian Shi, Xiao-Yan Zhang, Tao Duan] |
| 520 | 3 | |a 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. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Bismuth ferrite |2 nationallicence | |
| 690 | 7 | |a Density functional theory |2 nationallicence | |
| 690 | 7 | |a Temperature dependent |2 nationallicence | |
| 690 | 7 | |a Two-dimensional correlation analysis |2 nationallicence | |
| 700 | 1 | |a Bian |D Liang |u Xinjiang Key Laboratory of Electronic Information Materials and Devices, CAS, 830011, Urumqi, Xinjiang, China |4 aut | |
| 700 | 1 | |a Xu |D Jin-bao |u Xinjiang Key Laboratory of Electronic Information Materials and Devices, CAS, 830011, Urumqi, Xinjiang, China |4 aut | |
| 700 | 1 | |a Song |D Mian-xin |u Laboratory for Extreme Conditions Matter Properties, South West University of Science and Technology, 621010, Mianyang, Sichuan, China |4 aut | |
| 700 | 1 | |a Dong |D Fa-qin |u Laboratory for Extreme Conditions Matter Properties, South West University of Science and Technology, 621010, Mianyang, Sichuan, China |4 aut | |
| 700 | 1 | |a Dong |D Hai-liang |u Department of Geology and Environmental Earth Science, Miami University, 45056, Oxford, OH, USA |4 aut | |
| 700 | 1 | |a Shi |D Fa-Nian |u Department of Chemistry, CICECO, University of Aveiro, 3810-193, Aveiro, Portugal |4 aut | |
| 700 | 1 | |a Zhang |D Xiao-Yan |u Laboratory for Extreme Conditions Matter Properties, South West University of Science and Technology, 621010, Mianyang, Sichuan, China |4 aut | |
| 700 | 1 | |a Duan |D Tao |u Laboratory for Extreme Conditions Matter Properties, South West University of Science and Technology, 621010, Mianyang, Sichuan, China |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/4(2015-04-01), 1-10 |x 1610-2940 |q 21:4<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2583-7 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2583-7 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Bian |D Liang |u Xinjiang Key Laboratory of Electronic Information Materials and Devices, CAS, 830011, Urumqi, Xinjiang, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Xu |D Jin-bao |u Xinjiang Key Laboratory of Electronic Information Materials and Devices, CAS, 830011, Urumqi, Xinjiang, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Song |D Mian-xin |u Laboratory for Extreme Conditions Matter Properties, South West University of Science and Technology, 621010, Mianyang, Sichuan, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Dong |D Fa-qin |u Laboratory for Extreme Conditions Matter Properties, South West University of Science and Technology, 621010, Mianyang, Sichuan, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Dong |D Hai-liang |u Department of Geology and Environmental Earth Science, Miami University, 45056, Oxford, OH, USA |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Shi |D Fa-Nian |u Department of Chemistry, CICECO, University of Aveiro, 3810-193, Aveiro, Portugal |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Zhang |D Xiao-Yan |u Laboratory for Extreme Conditions Matter Properties, South West University of Science and Technology, 621010, Mianyang, Sichuan, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Duan |D Tao |u Laboratory for Extreme Conditions Matter Properties, South West University of Science and Technology, 621010, Mianyang, Sichuan, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/4(2015-04-01), 1-10 |x 1610-2940 |q 21:4<1 |1 2015 |2 21 |o 894 | ||