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, Karsten W. Jacobsen

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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.

Original languageEnglish
Article number064202
JournalPhysical Review Materials
Volume6
Issue number6
Number of pages15
ISSN2476-0455
DOIs
Publication statusPublished - 2022

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