| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Tuning charge and orbital ordering in DyNiO3 by biaxial strain |
| Litong Jiang(姜丽桐)1,2, Kuijuan Jin(金奎娟)1,2,3,†, Wenning Ren(任文宁)1,2, and Guozhen Yang(杨国桢)1,2,3 |
1 Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
2 School of Physical Sciences, University of Chinese Academy of Sciences, Beijing 100049, China;
3 Songshan Lake Materials Laboratory, Dongguan 523808, China |
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Abstract The first-principles calculations were used to explore the tunable electronic structure in DyNiO3 (DNO) under the effects of the biaxial compressive and tensile strains. We explored how the biaxial strain tunes the orbital hybridization and influences the charge and orbital ordering states. We found that breathing mode and Jahn-Teller distortion play a primary role in charge ordering state and orbital ordering state, respectively. Additionally, the calculated results revealed that the biaxial strain has the ability to manipulate the phase competition between the two states. A phase transition point has been found under tensile train. If the biaxial train is larger than the point, the system favors orbital ordering state. If the strain is smaller than the point, the system is in charge ordering state favorably.
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Received: 31 March 2021
Revised: 21 April 2021
Accepted manuscript online: 27 April 2021
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PACS:
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71.70.Fk
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(Strain-induced splitting)
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31.15.-p
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(Calculations and mathematical techniques in atomic and molecular physics)
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31.15.A-
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(Ab initio calculations)
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31.15.ae
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(Electronic structure and bonding characteristics)
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| Fund: Project supported by the National Key Basic Research Program of China (Grant No. 2019YFA0308500), the National Natural Science Foundation of China (Grant No. 11721404), and the Strategic Priority Research Program (B) of the Chinese Academy of Sciences (Grant No. XDB33030200). |
Corresponding Authors:
Kuijuan Jin
E-mail: kjjin@iphy.ac.cn
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Cite this article:
Litong Jiang(姜丽桐), Kuijuan Jin(金奎娟), Wenning Ren(任文宁), and Guozhen Yang(杨国桢) Tuning charge and orbital ordering in DyNiO3 by biaxial strain 2021 Chin. Phys. B 30 117106
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