Kinetically accessible 1D magnetic chains of transition-metal chalcogenides and halides on van der Waals surfaces

TL;DR

This study uses high-throughput first-principles calculations and machine learning to identify kinetically accessible 1D transition-metal chains on van der Waals surfaces, revealing their diverse magnetic properties and potential for topological superconductivity.

Contribution

It introduces a computational workflow combining thermodynamic and kinetic analysis to discover stable 1D chains, and demonstrates their magnetic and magnetoelastic properties with implications for quantum technologies.

Findings

Identified 183 kinetically accessible 1D chains from over 6,800 candidates.

Revealed simple stability descriptors for 1D chain stabilization.

Discovered chains with giant magnetostriction and robust edge magnetism on superconducting substrates.

Abstract

One-dimensional (1D) chains offer unique opportunities for nanoelectronics and spintronics, yet their experimental realization remains challenging because 1D motifs are often thermodynamically disfavored relative to higher-dimensional phases. Here we present a high-throughput first-principles exploration of 1D single-atomic transition-metal chalcogenide and halide chains, screening 6,832 candidates constructed from binary combinations of 28 metals and 8 non-metals. To assess kinetic accessibility, we compare the formation energetics of 1D chains with competing two-dimensional polymorphs at the nucleation stage across relevant chemical-potential windows, using nucleation-stage thermodynamic selectivity as a proxy. This workflow identifies 183 kinetically accessible 1D chains. Interpretable machine-learning analysis reveals two simple stability descriptors as key drivers of 1D stabilization. The accessible chains exhibit diverse magnetic configurations with different magnetic characters. We further uncover their pronounced magnetoelastic couplings, exemplified by CrTe with giant magnetostriction reaching 5.93%. Finally, we show that selected metallic ferromagnetic chains retain robust edge magnetism on superconducting substrates, laying the groundwork for proximity-induced topological superconductivity and Majorana zero modes.