Paramagnetic Electronic Structure of CrSBr: Comparison between Ab Initio GW Theory and Angle-Resolved Photoemission Spectroscopy

Marco Bianchi, Swagata Acharya, Florian Dirnberger, Julian Klein, Dimitar Pashov, Kseniia Mosina, Zdenek Sofer, Alexander Rudenko, Mikhail Katsnelson, Mark van Schilfgaarde, Malte Rosner, Philip Hoffman

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6 Scopus Citations


We explore the electronic structure of paramagnetic CrSBr by comparative first-principles calculations and angle-resolved photoemission spectroscopy. We theoretically approximate the paramagnetic phase using a supercell hosting spin configurations with broken long-range order and applying quasiparticle self-consistent GW theory, without and with the inclusion of excitonic vertex corrections to the screened Coulomb interaction (QSGW and QSG^W, respectively). Comparing the quasiparticle band-structure calculations to angle-resolved photoemission data collected at 200 K results in excellent agreement. This allows us to qualitatively explain the significant broadening of some bands as arising from the broken magnetic long-range order and/or electronic dispersion perpendicular to the quasi-two-dimensional layers of the crystal structure. The experimental band gap at 200 K is found to be at least 1.51 eV at 200 K. At lower temperature, no photoemission data can be collected as a result of charging effects, pointing towards a significantly larger gap, which is consistent with the calculated band gap of approximately 2.1 eV.
Original languageAmerican English
Article numberArticle No. 235107
Number of pages8
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number23
StatePublished - 2023

NREL Publication Number

  • NREL/JA-5F00-85865


  • angle-resolved photoemission spectroscopy
  • broken magnetic
  • Coulomb interaction
  • excitonic vertex corrections
  • paramagnetic CrSBr
  • quasiparticle self-consistent GW theory
  • supercell hosting spin configurations


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