Paramagnetic electronic structure of CrSBr: Comparison between ab initio GW theory and angle-resolved photoemission spectroscopy

Bianchi, Marco; Acharya, Swagata; Dirnberger, Florian; Klein, Julian; Pashov, Dimitar; Mosina, Kseniia; Sofer, Zdenek; Rudenko, Alexander N.; Katsnelson, Mikhail I.; van Schilfgaarde, Mark; Rösner, Malte; Hofmann, Philip

doi:10.1103/physrevb.107.235107

Title: Paramagnetic electronic structure of CrSBr: Comparison between ab initio G W theory and angle-resolved photoemission spectroscopy

Journal Article · Fri Jun 02 00:00:00 EDT 2023 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.107.235107· OSTI ID:1991207

^[1];

^[2];

^[3]; Klein, Julian ^[4]; Pashov, Dimitar ^[5]; Mosina, Kseniia ^[6];

^[6]; Rudenko, Alexander N. ^[7];

^[7]; van Schilfgaarde, Mark ^[8];

^[7];

^[1]

Aarhus Univ. (Denmark)
National Renewable Energy Laboratory (NREL), Golden, CO (United States); Radboud Univ., Nijmegen (Netherlands)
Technische Univ. Dresden (Germany)
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Kings College London (United Kingdom)
University of Chemistry and Technology, Prague (Czech Republic)
Radboud Univ., Nijmegen (Netherlands)
Kings College London (United Kingdom); National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Here, 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 (QS GW and QS $$G\widehat{W}$$, 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.

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Research Organization:: National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC36-08GO28308; AC02-05CH11231

OSTI ID:: 1991207

Report Number(s):: NREL/JA-5F00-85865; MainId:86638; UUID:041e6302-3078-4827-8e98-985715460c0b; MainAdminID:69944; TRN: US2404017

Journal Information:: Physical Review. B, Vol. 107, Issue 23; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
angle-resolved photoemission spectroscopy
broken magnetic
Coulomb interaction
excitonic vertex corrections
paramagnetic CrSBr
quasiparticle self-consistent GW theory
supercell hosting spin configurations
electronic structure
layered crystals
magnetic insulators
GW method

Title: Paramagnetic electronic structure of CrSBr: Comparison between ab initio G W theory and angle-resolved photoemission spectroscopy

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