Spin-dependent interactions in orbital-density-dependent functionals: non-collinear Koopmans spectral functionals

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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>Marrazzo, Antimo</dc:creator>
  <dc:creator>Colonna, Nicola</dc:creator>
  <dc:date>2024-06-03</dc:date>
  <dc:description>The presence of spin-orbit coupling or non-collinear magnetic spin states can have dramatic effects on the ground-state and spectral properties of materials, in particular on the band structure. Here, we develop non-collinear Koopmans-compliant functionals based on Wannier functions and density-functional perturbation theory, targeting accurate spectral properties in the quasiparticle approximation. Our non-collinear Koopmans-compliant theory involves functionals of four-component orbitals densities, that can be obtained from the charge and spin-vector densities of Wannier functions. We validate our approach on four emblematic non-magnetic and magnetic semiconductors where the effect of spin-orbit coupling goes from small to very large: the III-IV semiconductor GaAs, the transition-metal dichalcogenide WSe₂, the cubic perovskite CsPbBr₃, and the ferromagnetic semiconductor CrI₃. 
The predicted band gaps are comparable in accuracy to state-of-the-art many-body perturbation theory and include spin-dependent interactions and screening effects that are missing in standard diagrammatic approaches based on the random phase approximation. While the inclusion of orbital- and spin-dependent interactions in many-body perturbation theory requires self-screening or vertex corrections, they emerge naturally in the Koopmans-functionals framework.</dc:description>
  <dc:identifier>https://materialscloud-archive-failover.cineca.it/record/2024.83</dc:identifier>
  <dc:identifier>doi:10.24435/materialscloud:kp-2v</dc:identifier>
  <dc:identifier>mcid:2024.83</dc:identifier>
  <dc:identifier>oai:materialscloud.org:2052</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/P4</dc:subject>
  <dc:subject>SNSF</dc:subject>
  <dc:subject>Spin-orbit coupling</dc:subject>
  <dc:subject>Spin-dependent interactions</dc:subject>
  <dc:subject>Non-collinear magnetism</dc:subject>
  <dc:subject>Spectral functionals</dc:subject>
  <dc:subject>Transition-metal dichalcogenide</dc:subject>
  <dc:subject>Metal halide perovskite</dc:subject>
  <dc:subject>Spin-torque</dc:subject>
  <dc:title>Spin-dependent interactions in orbital-density-dependent functionals: non-collinear Koopmans spectral functionals</dc:title>
  <dc:type>Dataset</dc:type>
</oai_dc:dc>