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    Computational exfoliation of atomically thin one-dimensional materials with application to Majorana bound states

    Hadeel Moustafa, Peter Mahler Larsen, Morten N. Gjerding, Jens Jørgen Mortensen, Kristian S. Thygesen, and Karsten W. Jacobsen

    • CAMD, Department of Physics, Technical University of Denmark, DK-2800 Kongens Lyngby, Denmark

    Phys. Rev. Materials 6, 064202 – Published 29 June, 2022

    DOI: https://doi.org/10.1103/PhysRevMaterials.6.064202

    Abstract

    We introduce a computational database with calculated structural, thermodynamic, electronic, magnetic, and optical properties of 820 one-dimensional materials. The materials are systematically selected and exfoliated from experimental databases of crystal structures based on a dimensionality scoring parameter. The database is furthermore expanded by chemical element substitution in the materials. The materials are investigated in both their bulk form and as isolated one-dimensional components. We discuss the methodology behind the database, give an overview of some of the calculated properties, and look at patterns and correlations in the data. The database is furthermore applied in computational screening to identify materials, which could exhibit Majorana bound states.

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