Evidence for Jahn-Teller-driven metal-insulator transition in strained SrCrO₃ from first principles calculations

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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>Carta, Alberto</dc:creator>
  <dc:creator>Ederer, Claude</dc:creator>
  <dc:date>2023-03-27</dc:date>
  <dc:description>We present a potential explanation for the strain-induced metal-insulator transition that has recently been observed in thin films of SrCrO₃ using density-functional theory (DFT) and its extension to DFT+U. Our calculations show that the unstrained system exhibits a C-type antiferromagnetically ordered ground state, which is near to a Jahn-Teller instability, given realistic values of the Hubbard U parameter. However, the significant energy overlap between the higher-lying dxy band and the dxz/dyz band works against the JT distortion's. When epitaxially strained, this overlap is reduced by the lowering of the dxyband relative to dxz/dyz as the system gets closer to the nominal integer filling. The degeneracy between the dxz and dyz orbitals is subsequently lifted by the JT distortion, opening a gap in the electronic band structure.</dc:description>
  <dc:identifier>https://archive.materialscloud.org/record/2023.51</dc:identifier>
  <dc:identifier>doi:10.24435/materialscloud:tc-ye</dc:identifier>
  <dc:identifier>mcid:2023.51</dc:identifier>
  <dc:identifier>oai:materialscloud.org:1691</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>MARVEL/DD5</dc:subject>
  <dc:subject>Jahn-Teller effect</dc:subject>
  <dc:subject>Orbital order</dc:subject>
  <dc:subject>DFT+U</dc:subject>
  <dc:subject>SrCrO3</dc:subject>
  <dc:title>Evidence for Jahn-Teller-driven metal-insulator transition in strained SrCrO₃ from first principles calculations</dc:title>
  <dc:type>Dataset</dc:type>
</oai_dc:dc>