Stability and magnetic behavior of exfoliable nanowire one-dimensional materials

Low-dimensional materials can display enhanced electronic, magnetic, and quantum properties. We use the topological scaling algorithm to identify all sufficiently metastable materials in the Materials Project database to identify bulk crystals with one-dimensional (1D) structural motifs: Five hundred fifty-one crystals that are within 50 meV atom(-1) of the thermodynamic hull display 1D motifs, where 293 of these contain d-valence elements, which we focus on in this work. After exfoliating nanowires from 263 of these materials and calculating their thermodynamic stability using density functional theory, 103 nanowires meet per-atom and per-angstrom ngstrom thermodynamic stability criteria. We illustrate for three nanowire systems that a variety of local minima can be present in these systems, demonstrating one case of a Peierls distortion. The wires display a broad diversity of electronic and magnetic properties of these nanowires, with 14 metals, 7 half-metals, and 82 semiconductors and insulators, and 41 nanowires displaying magnetic moments ranging from 0.1 to 5 mu B per d-valence species when assuming ferromagnetic order. A subset of these chains are investigated for the impact of magnetic ordering, identifying 1D FeCl3 to be most stable in an antiferromagnetic state. The electronic and magnetic properties of the identified 1D materials could enable applications in spintronic and quantum devices.