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Paramagnetic electronic structure of CrSBr: Comparison between ab initio G W theory and angle-resolved photoemission spectroscopy
Abstract
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.
- Authors:
-
[1];
[2];
[3];
[6];
[7];
[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)
- Publication Date:
- Research Org.:
- National Renewable Energy Laboratory (NREL), Golden, CO (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)
- OSTI Identifier:
- 1991207
- Report Number(s):
- NREL/JA-5F00-85865
Journal ID: ISSN 2469-9950; MainId:86638;UUID:041e6302-3078-4827-8e98-985715460c0b;MainAdminID:69944; TRN: US2404017
- Grant/Contract Number:
- AC36-08GO28308; AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review. B
- Additional Journal Information:
- Journal Volume: 107; Journal Issue: 23; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 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
Citation Formats
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, and Hofmann, Philip. Paramagnetic electronic structure of CrSBr: Comparison between ab initio GW theory and angle-resolved photoemission spectroscopy. United States: N. p., 2023.
Web. doi:10.1103/physrevb.107.235107.
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. Paramagnetic electronic structure of CrSBr: Comparison between ab initio GW theory and angle-resolved photoemission spectroscopy. United States. https://doi.org/10.1103/physrevb.107.235107
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, and Hofmann, Philip. Fri .
"Paramagnetic electronic structure of CrSBr: Comparison between ab initio GW theory and angle-resolved photoemission spectroscopy". United States. https://doi.org/10.1103/physrevb.107.235107.
@article{osti_1991207,
title = {Paramagnetic electronic structure of CrSBr: Comparison between ab initio GW theory and angle-resolved photoemission spectroscopy},
author = {Bianchi, Marco and Acharya, Swagata and Dirnberger, Florian and Klein, Julian and Pashov, Dimitar and Mosina, Kseniia and Sofer, Zdenek and Rudenko, Alexander N. and Katsnelson, Mikhail I. and van Schilfgaarde, Mark and Rösner, Malte and Hofmann, Philip},
abstractNote = {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.},
doi = {10.1103/physrevb.107.235107},
journal = {Physical Review. B},
number = 23,
volume = 107,
place = {United States},
year = {Fri Jun 02 00:00:00 EDT 2023},
month = {Fri Jun 02 00:00:00 EDT 2023}
}
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