Raman spectrum of layered tilkerodeite (Pd2HgSe3) topological insulator: thepalladium analogue of jacutingaite (Pt2HgSe3)

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00025798%3A_____%2F21%3A00000126" target="_blank" >RIV/00025798:_____/21:00000126 - isvavai.cz</a>

Výsledek na webu

<a href="https://iopscience.iop.org/journal/0953-8984" target="_blank" >https://iopscience.iop.org/journal/0953-8984</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1088/1361-648X/abc35a" target="_blank" >10.1088/1361-648X/abc35a</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Raman spectrum of layered tilkerodeite (Pd2HgSe3) topological insulator: thepalladium analogue of jacutingaite (Pt2HgSe3)

Popis výsledku v původním jazyce

The layered mineral tilkerodeite (Pd2HgSe3), the palladium analogue of jacutingaite(Pt2HgSe3), is a promising quantum spin hall insulator for low-power nanospintronics. In thiscontext, a fast and reliable assessment of its structure is key for exploring fundamentalproperties and architecture of new Pd2HgSe3-based devices. Here, we investigate thefirst-order Raman spectrum in high-quality, single-crystal bulk tilkerodeite, and analyze thewavenumber relation to its isostructural jacutingaite analogue. By using polarized Ramanspectroscopy, symmetry analysis, and first-principles calculations, we assigned all theRaman-active phonons in tilkerodeite, unveiling their wavenumbers, atomic displacementpatterns, and symmetries. Our calculations used several exchange–correlation functionalswithin the density functional perturbation theory framework, reproducing both structure andRaman-active phonon wavenumbers in excellent agreement with experiments. Also, it wasfound that the influence of the spin–orbit coupling can be neglected in the study of theseproperties. Finally, we compared the wavenumber and atomic displacement patterns ofcorresponding Raman-active modes in tilkerodeite and jacutingaite, and found that the effect ofthe Pd and Pt masses can be neglected on reasoning their wavenumber differences. From thisanalysis, tilkerodeite is found to be mechanically weaker than jacutingaite against the atomicdisplacement patterns of these modes. Our findings advance the understanding of the structuralproperties of a recently discovered layered topological insulator, fundamental to furtherexploring its electronic, optical, thermal, and mechanical properties, and for device fabrication.

Název v anglickém jazyce

Raman spectrum of layered tilkerodeite (Pd2HgSe3) topological insulator: thepalladium analogue of jacutingaite (Pt2HgSe3)

Popis výsledku anglicky

The layered mineral tilkerodeite (Pd2HgSe3), the palladium analogue of jacutingaite(Pt2HgSe3), is a promising quantum spin hall insulator for low-power nanospintronics. In thiscontext, a fast and reliable assessment of its structure is key for exploring fundamentalproperties and architecture of new Pd2HgSe3-based devices. Here, we investigate thefirst-order Raman spectrum in high-quality, single-crystal bulk tilkerodeite, and analyze thewavenumber relation to its isostructural jacutingaite analogue. By using polarized Ramanspectroscopy, symmetry analysis, and first-principles calculations, we assigned all theRaman-active phonons in tilkerodeite, unveiling their wavenumbers, atomic displacementpatterns, and symmetries. Our calculations used several exchange–correlation functionalswithin the density functional perturbation theory framework, reproducing both structure andRaman-active phonon wavenumbers in excellent agreement with experiments. Also, it wasfound that the influence of the spin–orbit coupling can be neglected in the study of theseproperties. Finally, we compared the wavenumber and atomic displacement patterns ofcorresponding Raman-active modes in tilkerodeite and jacutingaite, and found that the effect ofthe Pd and Pt masses can be neglected on reasoning their wavenumber differences. From thisanalysis, tilkerodeite is found to be mechanically weaker than jacutingaite against the atomicdisplacement patterns of these modes. Our findings advance the understanding of the structuralproperties of a recently discovered layered topological insulator, fundamental to furtherexploring its electronic, optical, thermal, and mechanical properties, and for device fabrication.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10504 - Mineralogy

Projekt

<a href="/cs/project/GA18-15390S" target="_blank" >GA18-15390S: Experimentální a mineralogický výzkum vybraných chalkogenidů a slitin Pt-kovů</a><br>

Návaznosti

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

Rok uplatnění

2021

Kód důvěrnosti údajů

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

Název periodika

Journal of Physics: Condensed Matter

ISSN

0953-8984

e-ISSN

—

Svazek periodika

33

Číslo periodika v rámci svazku

6 : 065401

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

7

Strana od-do

nestránkováno

Kód UT WoS článku

000588211900001

EID výsledku v databázi Scopus

2-s2.0-85096566195