High-throughput discovery of thermodynamically stable 1D magnetic chains in transition-metal chalcogenides and halides

High-throughput discovery of thermodynamically stable 1D magnetic chains in transition-metal chalcogenides and halides

Canbo Zong#, Deping Guo#, Renhong Wang, Weihan Zhang, Jiaqi Dai, Zhongqin Zhang, Cong Wang*, Xianghua Kong, and Wei Ji*

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.

Robust High-Spin State in One-Dimensional CrX2 (X=Cl, Br, I) at the Single-Chain Limit

Robust High-Spin State in One-Dimensional CrX2 (X=Cl, Br, I) at the Single-Chain Limit

Yangjin Lee#, Linxuan Li#, Weihan Zhang#, Uje Choi, Kihyun Lee, Young-Min Kim, Wei Ji*, Wu Zhou*, Kwanpyo Kim*, and Alex Zettl*

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.

Kagome electronic states in gradient-strained  untwisted graphene bilayers

Kagome electronic states in gradient-strained untwisted graphene bilayers

Zeyu Liu, Xianghua Kong, Zewen Wu, Linwei Zhou, Jingsi Qiao and Wei Ji

Moire superlattices in twisted homo-bilayers have revealed exotic electronic states, including unconventional superconductivity and correlated insulating phases. However, their fabrication process often introduces moire disorders, hindering reproducibility and experimental control. Here, we propose an alternative approach using gradient strain to construct moire superlattices in untwisted bilayer graphene (gs-BLG). Through force-field and first-principles calculations, we show that gs-BLG exhibits kagome-like interlayer spacing distributions and strain-tunable kagome electronic bands. The competition between interlayer coupling and in-plane strain relaxation leads to distinct structural deformations, giving rise to
three forms of diatomic kagome lattices: subtle, pronounced, and distorted. kagome electronic bands are identified near the Fermi level in their band structures. Modulating strain gradients enables tailoring bandwidths and signs of hopping parameters of these kagome bands, providing a versatile platform for studying exotic electronic phases. Our findings establish gradient strain as an alternative to twist engineering, opening an avenue for exploring emergent electronic phases in graphene-based systems.

Atomic to mesoscale hierarchical structures and magnetic states in an anisotropic layered ferromagnet FePd2Te2

Atomic to mesoscale hierarchical structures and magnetic states in an anisotropic layered ferromagnet FePd2Te2

Shuo Mi#, Manyu Wang#, Bingxian Shi#, Songyang Li, Xiaoxiao Pei, Yanyan Geng, Shumin Meng, Rui Xu, Li Huang, Wei Ji, Fei Pang, Peng Cheng*, Jianfeng Guo*, and Zhihai Cheng*

Two-dimensional (2D) magnetic materials have predominantly exhibited easy-axis or easy-plane anisotropy and display a high sensitivity to the underlying crystal structure and lattice symmetry. Recently, an in-plane anisotropic 2D ferromagnet of FePd2Te2 has been discovered with intriguing structure and quasi-one-dimensional spin system. Here, we report a real-space investigation of its twinning structure and magnetic states using atomic/magnetic force microscopy (AFM/MFM) combined with scanning tunneling microscopy (STM). The atomic to mesoscale hierarchical structures with the orthogonal and corrugated compressive /tensile(C/T) regions are directly observed due to the intrinsic twinning-domain characteristic. The structure-related intact ferromagnetic (FM), field-induced polarized-FM states and their transitions are comparatively discussed at the mesoscale with the corresponding macroscopic magnetic measurements. Temperature- and field-dependent evolution of magnetic phase are further investigated at the FM and PM states, and summarized to obtain a unique H-T phase diagram of FePd2Te2. Our work provides key results for understanding the complicated magnetic properties of FePd2Te2, and suggests new directions for manipulating magnetic states through the atomic and mesoscale structure engineering.

Unusual charge density wave introduced by the Janus structure in monolayer vanadium dichalcogenides

Unusual charge density wave introduced by the Janus structure in monolayer vanadium dichalcogenides

Science Advances 11,eadq4406(2025)

Ziqiang Xu#, Yan Shao#, Chun Huang#, Chao Zhu#, Genyu Hu, Shihao Hu, Zhi-Lin Li, Xiaoyu Hao, Yanhui Hou, Teng Zhang, Liwei Liu, Jin-An Shi, Chen Liu, Jia-Ou Wang, Wu Zhou, Jiadong Zhou, Wei Ji, Yeliang Wang, Chendong Zhang*, Jingsi Qiao*,Hong-Jun Gao, Xu Wu*

As a fundamental structural feature, the symmetry of materials determines the exotic quantum properties in transition metal dichalcogenides (TMDs) with charge density waves (CDWs). The Janus structure, an artificially constructed lattice, provides an opportunity to tune the electronic structures and their associated behavior, such as CDW states. However, limited by the difficulties in atomic-level fabrication and material stability, the experimental visualization of the CDW states in two-dimensional (2D) TMDs with Janus structure is still rare. Here, using surface selenization of VTe2, we fabricated monolayer Janus VTeSe. With scanning tunneling microscopy, we observed and characterized an unusual sqrt13 x sqrt13 CDW state with threefold rotational symmetry breaking. Combined with theoretical calculations, we find that this CDW state can be attributed to the magnetic-involved charge modulation in the Janus VTeSe, rather than the conventional electron-phonon coupling. Our findings provide a promising platform for studying the CDW states and artificially tuning the electronic properties of the 2D TMDs toward the related fundamental and applied studies.

Controllable Synthesis of Submillimeter Ultrathin Two-Dimensional Ferromagnetic Cr5Te8 Nanosheets by GaTe-Assisted Chemical Vapor Deposition

Controllable Synthesis of Submillimeter Ultrathin Two-Dimensional Ferromagnetic Cr5Te8 Nanosheets by GaTe-Assisted Chemical Vapor Deposition

Hanxiang Wu, Jianfeng Guo, Hua Xu, Zhaxi Suonan, Shuo Mi, Le Wang, Shanshan Chen, Rui Xu, Wei Ji, Zhihai Cheng, Fei Pang*

Two-dimensional (2D) non-van der Waals (vdW) Cr5Te8 has attracted widespread research interest for its air stability and thickness-dependent magnetic properties. However, the growth of large-scale ultrathin 2D Cr5Te8 remains challenging. Here, we selected GaTe powder as the precursor to supply Te monomers and fabricated submillimeter 2D Cr5Te8 nanosheets. By optimizing the growth temperature and source–substrate distance (DSS), we successfully achieved Cr5Te8 nanosheets with a lateral size of up to ∼0.19 mm and corresponding thickness down to ∼4.8 nm. The role of GaTe is to enhance the efficient Te atom concentration, which promotes the lateral growth of Cr5Te8 nanosheets. Furthermore, our findings reveal the appearance of Cr5Te8 nanosheets exhibiting serrated edges and a stacked structure like those of wedding cakes. Magnetic property measurement revealed the intense out-of-plane ferromagnetism in Cr5Te8, with a Curie temperature (TC) of 172 K. This work paves the way for the controllable growth of submillimeter ultrathin 2D ferromagnetic crystals and lays the foundation for the future synthesis of millimeter ultrathin ferromagnets.