Deping Guo*, Weihan Zhang, Canbo Zong, Cong Wang, Wei Ji
Abstract:
Luttinger compensated antiferromagnets (LcAFMs), combining spin polarization with vanishing net magnetization, offering distinct advantages for next-generation spintronic applications. Using first-principles calculations, we demonstrate that conventional antiferromagnetic CrCl2 double chains can be transformed into one-dimensional LcAFMs under an external electric field, exhibiting pronounced isotropic spin splitting. The magnitude of the splitting, as well as the band gap, can be effectively tuned by both in-plane and out-of-plane fields, thereby providing greater controllability than in two-dimensional counterparts. To further enhance the tunability, we design a nearly lattice-matched CrCl2/MoTe2 heterostructure and uncover that interfacial charge transfer generates a built-in electric field, inducing spin splitting comparable to that driven by external fields. These results establish interfacial engineering as a highly efficient route to realize and manipulate LcAFM states in low-dimensional magnets, expanding the design principles for spintronic functionalities at the nanoscale.
The 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.
Yangjin Lee#, Linxuan Li#, Weihan Zhang#, Uje Choi, Kihyun Lee, Young-Min Kim, Wei Ji*, Wu Zhou*, Kwanpyo Kim*, and Alex Zettl*
Abstract:
Low-dimensional magnetic materials have garnered significant interest due to their unique physical properties and potential applications. Nevertheless, the synthesis of one-dimensional (1D) magnetic materials presents challenges, and the properties of these 1D materials at the single-chain limit have not been well investigated. We here explore experimentally and theoretically 1D CrX2 (X= Cl, Br, I) magnetic single-chains residing within carbon nanotubes. Single chains of CrX2 are confirmed by atomic-resolution scanning transmission electron microscopy imaging and spectroscopy analysis. Electron energy loss spectroscopy clearly reveals the high-spin state of Cr atoms within the chain. Notably, we present the first precise measurement and analysis of Cr spin state at the single-chain level, revealing that these spin states can be controlled by the local atomic bonding configuration (CrX2 versus CrX3 phases). Density functional theory calculations support the structural stability and provide the magnetic and electronic properties of the 1D CrX2 chains.
