Joshua Paul^1*, Janet Lu¹, Sohum Shah¹, Stephen Xie¹, Richard Hennig¹

1 Department of Materials Science and Engineering, University of Florida, Gainesville, Florida, USA

* Corresponding authors emails: joshua.thomas.paul@gmail.com

DOI10.24435/materialscloud:gq-6j [version v1]

Publication date: Jun 10, 2022

How to cite this record

Joshua Paul, Janet Lu, Sohum Shah, Stephen Xie, Richard Hennig, Stability and magnetic behavior of exfoliable nanowire 1D materials, Materials Cloud Archive 2022.73 (2022), doi: 10.24435/materialscloud:gq-6j.

Description

Low-dimensional materials can display enhanced electronic, magnetic, and quantum properties. However, 1D exfoliable nanowires have not been explored as much as their 2D and 0D counterparts. To address this, we use the topological scaling algorithm to identify all sufficiently metastable materials in the Materials Project database which have bulk crystals with one-dimensional (1D) structural motifs. We narrow our search to 263 bulk precursors which exfoliate unique 1D nanowires and contain d-orbital valence electrons. After exfoliating nanowires from these bulk precursors and applying structural optimization, we determine thermodynamic stability in both exfoliation energy (per-atom) and line tension (per-Angstrom) units, the latter of which we argue is a better predictor of stability in 1D materials. We further calculate the ferromagnetic ordering of these isolated nanowire materials. This repository reports the final atomic structure, thermodynamic stability, magnetic moment (assumed ferromagnetic), and MaterialsProject ID of the bulk precursor for the 1D nanowire materials found in this search. It further reports a list of MaterialsProject ID's for crystals which qualify as "bipartides", crystals which are actually two interwoven sub-networks within a single unit cell.

Materials Cloud sections using this data

Files

File name	Size	Description
nanowires.yaml MD5md5:74d6ce8b6d75cfba5f478b24a972178e	707.7 KiB	.yaml file containing the structure, thermodynamic, and magnetic information about the enclosed nanowires
bipartite_ids.txt MD5md5:30928fd5fd5e7224c234c6cb04bacae2	226 Bytes	List of MaterialsProject ID structures which qualify as "bipartides" by our search

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

nanowire DFT high-throughput