Stability and magnetic behavior of exfoliable nanowire 1D materials


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<oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
  <dc:creator>Paul, Joshua</dc:creator>
  <dc:creator>Lu, Janet</dc:creator>
  <dc:creator>Shah, Sohum</dc:creator>
  <dc:creator>Xie, Stephen</dc:creator>
  <dc:creator>Hennig, Richard</dc:creator>
  <dc:date>2022-06-10</dc:date>
  <dc: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.</dc:description>
  <dc:identifier>https://archive.materialscloud.org/record/2022.73</dc:identifier>
  <dc:identifier>doi:10.24435/materialscloud:gq-6j</dc:identifier>
  <dc:identifier>mcid:2022.73</dc:identifier>
  <dc:identifier>oai:materialscloud.org:1380</dc:identifier>
  <dc:language>en</dc:language>
  <dc:publisher>Materials Cloud</dc:publisher>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
  <dc:subject>nanowire</dc:subject>
  <dc:subject>DFT</dc:subject>
  <dc:subject>high-throughput</dc:subject>
  <dc:title>Stability and magnetic behavior of exfoliable nanowire 1D materials</dc:title>
  <dc:type>Dataset</dc:type>
</oai_dc:dc>