First-principles electron-phonon interactions and polarons in the parent cuprate La₂CuO₄

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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>Chang, Benjamin</dc:creator>
  <dc:creator>Timrov, Iurii</dc:creator>
  <dc:creator>Park, Jinsoo</dc:creator>
  <dc:creator>Zhou, Jin-Jian</dc:creator>
  <dc:creator>Marzari, Nicola</dc:creator>
  <dc:creator>Bernardi, Marco</dc:creator>
  <dc:date>2025-03-17</dc:date>
  <dc:description>Understanding electronic interactions in high-temperature superconductors is an outstanding challenge. In the widely studied cuprate materials, experimental evidence points to strong electron-phonon (e-ph) coupling and broad photoemission spectra. Yet, the microscopic origin of this behavior is not fully understood. Here we study e-ph interactions and polarons in a prototypical parent (undoped) cuprate, La₂CuO₄ (LCO), by means of first-principles calculations. Leveraging parameter-free Hubbard-corrected density functional theory, we obtain a ground state with band gap and Cu magnetic moment in nearly exact agreement with experiments. This enables a quantitative characterization of e-ph interactions. Our calculations reveal two classes of longitudinal optical (LO) phonons with strong e-ph coupling to hole states. These modes consist of Cu-O plane bond-stretching and bond-bending as well as vibrations of apical O atoms. The hole spectral functions, obtained with a cumulant method that can capture strong e-ph coupling, exhibit broad quasiparticle peaks with a small spectral weight (Z≈0.25) and pronounced LO-phonon sidebands characteristic of polaron effects. Our calculations predict features observed in photoemission spectra, including a 40-meV peak in the e-ph coupling distribution function not explained by existing models. These results show that the universal strong e-ph coupling found experimentally in lanthanum cuprates is an intrinsic feature of the parent compound, and elucidates its microscopic origin.</dc:description>
  <dc:identifier>https://materialscloud-archive-failover.cineca.it/record/2025.42</dc:identifier>
  <dc:identifier>doi:10.24435/materialscloud:v3-sc</dc:identifier>
  <dc:identifier>mcid:2025.42</dc:identifier>
  <dc:identifier>oai:materialscloud.org:2599</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>DFT+U</dc:subject>
  <dc:subject>electron-phonon coupling</dc:subject>
  <dc:subject>polarons</dc:subject>
  <dc:subject>phonons</dc:subject>
  <dc:subject>parent cuprate</dc:subject>
  <dc:subject>Hubbard U</dc:subject>
  <dc:subject>spectral function</dc:subject>
  <dc:subject>MARVEL</dc:subject>
  <dc:title>First-principles electron-phonon interactions and polarons in the parent cuprate La₂CuO₄</dc:title>
  <dc:type>Dataset</dc:type>
</oai_dc:dc>