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 N. Rudenko, Mikhail I. Katsnelson, Mark Van Schilfgaarde, Malte Rösner, Philip Hofmann

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6 Citations (Scopus)

Abstract

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 QSGW, 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 languageEnglish
Article number235107
JournalPhysical Review B
Volume107
Issue number23
DOIs
Publication statusPublished - 15 Jun 2023

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