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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F23%3A43927543" target="_blank" >RIV/60461373:22310/23:43927543 - isvavai.cz</a>

Výsledek na webu

<a href="https://repository.ubn.ru.nl//bitstream/handle/2066/293405/293405.pdf" target="_blank" >https://repository.ubn.ru.nl//bitstream/handle/2066/293405/293405.pdf</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1103/PhysRevB.107.235107" target="_blank" >10.1103/PhysRevB.107.235107</a>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10402 - Inorganic and nuclear chemistry

Projekt

<a href="/cs/project/LL2101" target="_blank" >LL2101: Příští Generace Monoelementárních 2D Materiálů</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2023

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

PHYSICAL REVIEW B

ISSN

2469-9950

e-ISSN

2469-9969

Svazek periodika

107

Číslo periodika v rámci svazku

23

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

8

Strana od-do

—

Kód UT WoS článku

001009445900002

EID výsledku v databázi Scopus

2-s2.0-85163285064