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.
@article{arxiv.2204.00472,
title = {Computational exfoliation of atomically thin 1D materials with application to Majorana bound states},
author = {Hadeel Moustafa and Peter Mahler Larsen and Morten N. Gjerding and Jens Jørgen Mortensen and Kristian S. Thygesen and Karsten W. Jacobsen},
journal= {arXiv preprint arXiv:2204.00472},
year = {2022}
}