Tuning charge and orbital ordering in DyNiO3 by biaxial strain

doi:10.1088/1674-1056/abfbcf

中国物理B ›› 2021, Vol. 30 ›› Issue (11): 117106-117106.doi: 10.1088/1674-1056/abfbcf

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

收稿日期:2021-03-31 修回日期:2021-04-21 接受日期:2021-04-27 出版日期:2021-10-13 发布日期:2021-11-06
通讯作者: Kuijuan Jin E-mail:kjjin@iphy.ac.cn
基金资助:
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).

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

Received:2021-03-31 Revised:2021-04-21 Accepted:2021-04-27 Online:2021-10-13 Published:2021-11-06
Contact: Kuijuan Jin E-mail:kjjin@iphy.ac.cn
Supported by:
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).

摘要/Abstract

摘要： 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.

关键词: charge ordering, orbital ordering, Jahn-Teller distortion, biaxial strain

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.

Key words: charge ordering, orbital ordering, Jahn-Teller distortion, biaxial strain

中图分类号: (Strain-induced splitting)

71.70.Fk

31.15.-p (Calculations and mathematical techniques in atomic and molecular physics) 31.15.A- (Ab initio calculations) 31.15.ae (Electronic structure and bonding characteristics)

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[J]. 中国物理B, 2021, 30(11): 117106-117106.

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[J]. Chin. Phys. B, 2021, 30(11): 117106-117106.

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Tuning charge and orbital ordering in DyNiO₃ by biaxial strain

Tuning charge and orbital ordering in DyNiO₃ by biaxial strain

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