Distance-dependent magnetization modulation induced by inter-superatomic interactions in Cr-doped Au_(6)Te_(12)Se_(8) dimers  

作　　者：Yurou Guan Nanshu Liu Cong Wang Fei Pang Zhihai Cheng Wei Ji 官雨柔;刘南舒;王聪;庞斐;程志海;季威(Beijing Key Laboratory of Optoelectronic Functional Materials&Micro-Nano Devices,School of Physics,Renmin University of China,Beijing 100872,China;Key Laboratory of Quantum State Construction and Manipulation(Ministry of Education),Renmin University of China,Beijing 100872,China)

机构地区：[1]Beijing Key Laboratory of Optoelectronic Functional Materials&Micro-Nano Devices,School of Physics,Renmin University of China,Beijing 100872,China [2]Key Laboratory of Quantum State Construction and Manipulation(Ministry of Education),Renmin University of China,Beijing 100872,China

出　　处：《Chinese Physics B》2024年第12期408-415,共8页中国物理B（英文版）

基　　金：financial support from the National Key R&D Program of China(Grant No.2023YFA1406500);the National Natural Science Foundation of China(Grant Nos.11974422,12104504,and 12204534);the Fundamental Research Funds for the Central Universities;the Research Funds of Renmin University of China(Grant No.22XNKJ30)。

摘　　要：Individual superatoms are assembled into more complicated nanostructures to diversify their physical properties.Magnetism of assembled superatoms remains,however,ambiguous,particularly in terms of its distance dependence.Here,we report density functional theory calculations on the distance-dependent magnetism of transition metal embedded Au_(6)Te_(8)Se_(12)(ATS)superatomic dimers.Among the four considered transition metals,which include V,Cr,Mn and Fe,the Cr-embedded Au_(6)Te_(12)Se_(8)(Cr@ATS)is identified as the most suitable for exploring the inter-superatomic distancedependent magnetism.We thus focused on Cr@ATS superatomic dimers and found an inter-superatomic magnetizationdistance oscillation where three transitions occur for magnetic ordering and/or anisotropy at different inter-superatomic distances.As the inter-superatomic distance elongates,a ferromagnetism(FM)-to-antiferromagnetic(AFM)transition and a sequential AFM-to-FM transition occur,ascribed to competitions among Pauli repulsion and kinetic-energy-gains in formed inter-superatomic Cr-Au-Au-Cr covalent bonds and Te-Te quasi-covalent bonds.For the third transition,in-plane electronic hybridization contributes to the stabilization of the AFM configuration.This work unveils two mechanisms for tuning magnetism through non-covalent interactions and provides a strategy for manipulating magnetism in superatomic assemblies.

关 键 词：low dimensional materials magnetic interactions 

分 类 号：O469[理学—凝聚态物理]