An orbital strategy for regulating the Jahn–Teller effect
The Jahn-Teller effect (JTE) arising from lattice-electron coupling is a fascinating phenomenon that profoundly affects important physical properties in a number of transition-metal compounds. Controlling JT distortions and their corresponding electronic structures is highly desirable to tailor the functionalities of materials. Here, we propose a local coordinate strategy to regulate the JTE through quantifying occupancy in the [Formula: see text] and [Formula: see text] orbitals of Mn and scrutinizing the symmetries of the ligand oxygen atoms in MnO<sub>6</sub> octahedra in LiMn<sub>2</sub>O<sub>4</sub> and Li<sub>0.5</sub>Mn<sub>2</sub>O<sub>4</sub>. The effectiveness of such a strategy has been demonstrated by constructing P2-type NaLi <i><sub>x</sub></i> Mn<sub>1</sub> <sub>-</sub> <i><sub>x</sub></i> O<sub>2</sub> oxides with different Li/Mn ordering schemes. In addition, this strategy is also tenable for most <i>3d</i> transition-metal compounds in spinel and perovskite frameworks, indicating the universality of local coordinate strategy and the tunability of the lattice-orbital coupling in transition-metal oxides. This work demonstrates a useful strategy to regulate JT distortion and provides useful guidelines for future design of functional materials with specific physical properties.
Authors
- Ce‐Wen Nan (ORCID: https://orcid.org/0000-0002-3261-4053)
- Ang Gao (ORCID: https://orcid.org/0000-0002-9513-9114)
- Lin Gu (ORCID: https://orcid.org/0000-0002-7504-031X)
- Qian Yu (ORCID: https://orcid.org/0000-0003-4413-9744)
- Xiaohui Rong (ORCID: https://orcid.org/0000-0002-9786-4424)
- Lijun Wu (ORCID: https://orcid.org/0000-0002-8443-250X)
- Weiguang Lin
- Tongtong Shang (ORCID: https://orcid.org/0000-0003-4891-2095)
- Fanqi Meng (ORCID: https://orcid.org/0000-0002-5238-3459)
- Zhexin Tang (ORCID: https://orcid.org/0000-0002-7722-7137)
- Yong‐Sheng Hu (ORCID: https://orcid.org/0000-0002-8430-6474)
- Y. R. Wen (ORCID: https://orcid.org/0000-0003-2375-7017)
- Jian‐Min Zuo (ORCID: https://orcid.org/0000-0002-5151-3370)
- Qinghua Zhang (ORCID: https://orcid.org/0000-0002-4162-7155)
- Hong Li (ORCID: https://orcid.org/0000-0002-8659-086X)
- Xinyan Li (ORCID: https://orcid.org/0000-0002-3005-0151)
- Xuefeng Wang (ORCID: https://orcid.org/0000-0001-9666-8942)
- Zhen Chen (ORCID: https://orcid.org/0000-0003-4059-8564)
- Dong Su (ORCID: https://orcid.org/0000-0002-1921-6683)
- Yimei Zhu (ORCID: https://orcid.org/0000-0002-1638-7217)
- Ting Lin (ORCID: https://orcid.org/0009-0009-5058-9195)
- Liquan Chen (ORCID: https://orcid.org/0000-0001-5058-9552)
- Dongdong Xiao
- Ze Zhang (ORCID: https://orcid.org/0009-0000-0526-6818)
Institutions
- University of Illinois Urbana-Champaign (US)
- Chinese Academy of Sciences (CN)
- Brookhaven National Laboratory (US)
- Songshan Lake Materials Laboratory (CN)
- Institute of Physics (CN)
- State Key Laboratory of Silicon Materials
- State Key Laboratory of New Ceramics and Fine Processing
- Zhejiang University (CN)
- University of Science and Technology Beijing (CN)
- Tsinghua University (CN)
Publication Details
- Journal
- National Science Review
- Published
- 2024-08-05
- DOI
- https://doi.org/10.1093/nsr/nwae255
- Citations
- 15
- Primary Topic
- Inorganic Chemistry and Materials
- Type
- article
- Field-Weighted Citation Impact
- 2.38
Funders
- U.S. Department of Energy
- National Natural Science Foundation of China
- Chinese Academy of Sciences
- Office of Science
- National Postdoctoral Program for Innovative Talents
- National Key Research and Development Program of China
- Basic Energy Sciences