An orbital strategy for regulating the Jahn-Teller effect

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外文摘要：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 dz2 and dx2-y2 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.

外文关键词：

quantitative convergent-beam electron diffractionJahn-Teller effecttransition-metal oxidelocal coordinate strategyorbital degenerate

作者：

Tongtong Shang、Ang Gao、Dongdong Xiao、Qinghua Zhang、Xiaohui Rong、Zhexin Tang、Weiguang Lin、Ting Lin、Fanqi Meng、Xinyan Li、Yuren Wen、Xuefeng Wang、Dong Su、Zhen Chen、Yong-Sheng Hu、Hong Li、Qian Yu、Ze Zhang、Lijun Wu、Lin Gu、Jian-Min Zuo、Yimei Zhu、Liquan Chen、Ce-Wen Nan

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作者单位：

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

Songshan Lake Materials Laboratory,Dongguan 523808,China

School of Materials Science and Engineering,University of Science and Technology Beijing,Beijing 100083,China

Department of Materials Science and Engineering,Center of Electron Microscopy and State Key Laboratory of Silicon Materials,Zhejiang University,Hangzhou 310027,China

Condensed Matter Physics and Materials Science Division,Brookhaven National Laboratory,New York,NY 11973,USA

Department of Materials Science and Engineering,University of Illinois at Urbana Champaign,Urbana,IL 61801,USA

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基金：

National Key R&D Program of ChinaNational Key R&D Program of ChinaNational Key R&D Program of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaStrategic Priority Research Program of Chinese Academy of SciencesBasic science Centre Program of NSFCChina National Postdoctoral Program for Innovative TalentsUS Department of Energy,Office of Basic Energy Science,Division of Materials Science and Engineering

项目编号：

2022YFB24044002019YFA03085002023YFA1406300520250255225040252322212516723075199134452302275XDB0703020052388201BX20220166DE-SC0012704

出版年：

2024

DOI：

10.1093/nsr/nwae255

国家科学评论(英文版)

CSTPCD

ISSN：

年,卷(期)：2024.11(9)