Interplay of metallicity, ferroelectricity and layer charges in SmNiO₃/BaTiO₃ superlattices

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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>Simmen, Edith</dc:creator>
  <dc:creator>Spaldin, Nicola A.</dc:creator>
  <dc:date>2025-04-07</dc:date>
  <dc:description>Using density-functional theory, we demonstrate that the formal layer charges of the metallic samarium nickelate electrode influence the spontaneous ferroelectric polarization of the barium titanate in SmNiO₃/BaTiO₃ capacitors. We find that, despite the metallic screening of SmNiO₃, the spontaneous polarization of BaTiO₃ always aligns with the layer polarization of the SmNiO₃ formal charges. We also find zero critical thickness for the ferroelectricity in BaTiO₃ in this orientation. The opposite polarization direction is highly disfavored for thin BaTiO₃ slabs but becomes less unstable with increasing slab thickness. We construct a simple electrostatic model that allows us both to study the behavior for thicker BaTiO₃ and SmNiO₃ slabs and to extract the influence of various material parameters on the behavior. We mimic a metal-insulator transition in the SmNiO₃ by varying the metallic screening length, which we find influences the stability of the ferroelectric polarization. Our results show that layer charges in the metal electrodes strongly influence the properties of ferroelectric capacitors and can even provide new ways to control them.</dc:description>
  <dc:identifier>https://materialscloud-archive-failover.cineca.it/record/2025.54</dc:identifier>
  <dc:identifier>doi:10.24435/materialscloud:gy-nd</dc:identifier>
  <dc:identifier>mcid:2025.54</dc:identifier>
  <dc:identifier>oai:materialscloud.org:2629</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>SNSF</dc:subject>
  <dc:subject>DFT</dc:subject>
  <dc:subject>ferroelectricity</dc:subject>
  <dc:subject>polar discontinuity</dc:subject>
  <dc:title>Interplay of metallicity, ferroelectricity and layer charges in SmNiO₃/BaTiO₃ superlattices</dc:title>
  <dc:type>Dataset</dc:type>
</oai_dc:dc>