hermodynamically stable 1D magnetic chains: High-throughput discovery of transition-metal chalcogenides and halides
he search for novel one-dimensional (1D) materials with exotic physical properties is crucial for advancing nanoelectronics and spintronics. Here, we perform a comprehensive high-throughput, first-principles study to explore the vast landscape of 1D transition-metal chalcogenides and halides. Starting with 6,832 candidate structures derived from 28 metals and 8 non-metals, we systematically evaluated their thermodynamic stability by comparing the formation energies of 1D chains against competing 2D phases, mimicking thermodynamic selectivity during nucleation. This screening identified 210 stable 1D magnetic chains. Furthermore, representation learning models revealed that chemical stoichiometry and the electron affinity of the non-metal element are key factors governing 1D stability. The stable materials exhibit a rich spectrum of properties, including diverse magnetic orders (FM, AFM) and Luttinger compensated antiferromagnetism in MnTe. We discovered 20 ferroelastic chains, with FeTe showing a giant magnetostriction of -5.57%. Other emergent phenomena include Charge Density Wave (CDW) chains in FeTe and NiSe. Finally, our findings propose concrete platforms for quantum applications, such as the predicted realization of Majorana zero modes in a ferromagnetic CrCl2 chain on a superconducting NbSe2 substrate.
Kong, Xianghua、Zong, Canbo、Guo, Deping、Wang, Renhong、Zhang, Weihan、ai, Jiaqi、Zhang, Zhongqin、Wang, Cong、Ji, Wei
College of Physics and Optoelectronic Engineering, Shenzhen University, Shenzhen 518060, China.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, ChinaCollege of Physics and Electronic Engineering, Center for Computational Sciences, Sichuan Normal University, Chengdu, 610101, ChinaBeijing 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, ChinaBeijing 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, ChinaBeijing 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, ChinaBeijing 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, ChinaBeijing 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, ChinaBeijing 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
物理学电工材料
1D magnetic chainsThermodynamically stableHigh-throughput calcualtionstransition-metal chalcogenidestransition-metal halides
1D magnetic chainsThermodynamically stableHigh-throughput calcualtionstransition-metal chalcogenidestransition-metal halides
Kong, Xianghua,Zong, Canbo,Guo, Deping,Wang, Renhong,Zhang, Weihan,ai, Jiaqi,Zhang, Zhongqin,Wang, Cong,Ji, Wei.hermodynamically stable 1D magnetic chains: High-throughput discovery of transition-metal chalcogenides and halides[EB/OL].(2025-07-15)[2025-07-18].https://chinaxiv.org/abs/202507.00254.点此复制
评论