An orbital strategy for regulating the Jahn–Teller effect

Journal Article · Mon Aug 05 04:00:00 EDT 2024 · National Science Review

DOI:https://doi.org/10.1093/nsr/nwae255· OSTI ID:2469571

Shang, Tongtong ^[1]; Gao, Ang ^[1]; Xiao, Dongdong ^[2]; Zhang, Qinghua ^[3]; Rong, Xiaohui ^[3]; Tang, Zhexin ^[3]; Lin, Weiguang ^[3]; Lin, Ting ^[3]; Meng, Fanqi ^[4]; Li, Xinyan ^[3]; Wen, Yuren ^[5]; Wang, Xuefeng ^[3]; Su, Dong ^[3]; Chen, Zhen ^[4]; Hu, Yong-Sheng ^[3]; Li, Hong ^[3]; Yu, Qian ^[6]; Zhang, Ze ^[6]; Wu, Lijun ^[7]; Gu, Lin ^[1] ; Zuo, Jian-Min ^[8]; Zhu, Yimei ^[7]; Chen, Liquan ^[3]; Nan, Ce-Wen ^[4]

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1. State Key Laboratory of New Ceramics and Fine Processing, National Center for Electron Microscopy in Beijing, School of Materials Science and Engineering, Tsinghua University , Beijing 100084 , China; Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences , Beijing 100190 , China
2. Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences , Beijing 100190 , China; Songshan Lake Materials Laboratory , Dongguan 523808 , China
3. Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences , Beijing 100190 , China
4. State Key Laboratory of New Ceramics and Fine Processing, National Center for Electron Microscopy in Beijing, School of Materials Science and Engineering, Tsinghua University , Beijing 100084 , China
5. School of Materials Science and Engineering, University of Science and Technology Beijing , Beijing 100083 , China
6. Department of Materials Science and Engineering, Center of Electron Microscopy and State Key Laboratory of Silicon Materials, Zhejiang University , Hangzhou 310027 , China
7. Condensed Matter Physics and Materials Science Division, Brookhaven National Laboratory , New York, NY 11973 , USA
8. Department of Materials Science and Engineering, University of Illinois at Urbana Champaign , Urbana, IL 61801 , USA

ABSTRACT 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 $${{d}_{{{z}^2}}}$$ and $${{d}_{{{x}^2} - {{y}^2}}}$$ orbitals of Mn and scrutinizing the symmetries of the ligand oxygen atoms in MnO6 octahedra in LiMn2O4 and Li0.5Mn2O4. The effectiveness of such a strategy has been demonstrated by constructing P2-type NaLixMn1–xO2 oxides with different Li/Mn ordering schemes. In addition, this strategy is also tenable for most 3d 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.

• Research Organization: Brookhaven National Laboratory (BNL), Upton, NY (United States)
• Sponsoring Organization: USDOE Office of Science (SC)
• Grant/Contract Number: SC0012704
• OSTI ID: 2469571
• Alternate ID(s): OSTI ID: 2472851
• Journal Information: National Science Review, Journal Name: National Science Review Journal Issue: 9 Vol. 11; ISSN 2095-5138
• Publisher: China Science Publishing
• Country of Publication: United States
• Language: English