Structure, dynamical stability, and electronic properties of phases in TaS2 from a high-level quantum mechanical calculation

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F15%3A33156488" target="_blank" >RIV/61989592:15310/15:33156488 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1103/PhysRevB.92.224104" target="_blank" >http://dx.doi.org/10.1103/PhysRevB.92.224104</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1103/PhysRevB.92.224104" target="_blank" >10.1103/PhysRevB.92.224104</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Structure, dynamical stability, and electronic properties of phases in TaS2 from a high-level quantum mechanical calculation

Popis výsledku v původním jazyce

TaS2 is a transition-metal dichalcogenide having an exceptionally rich phase diagram, which includes exotic phenomena such as a charge density wave. We analyzed the structure, bonding, ground state, and dynamical stability of 1T, 2H, and 3R phases of TaS2, and a commensurate charge density wave phase from the first principles. Van der Waals interaction among layers and strong electron-electron interactions were included by using the exact exchange plus random phase approximation, a high-level quantum mechanical approach. The calculated structural parameters agree well with the available experimental data. The individual sheets of TaS2 are bound by dispersive forces, which are stronger than dispersive forces in graphite and fluorographite. 1T-TaS2 is dynamically unstable at low temperature, which leads to the formation of charge density wave and opening of the in-plane band gap. Anharmonic phonon-phonon interactions stabilize the 1T structure at elevated temperatures. The calculated pha

Název v anglickém jazyce

Structure, dynamical stability, and electronic properties of phases in TaS2 from a high-level quantum mechanical calculation

Popis výsledku anglicky

TaS2 is a transition-metal dichalcogenide having an exceptionally rich phase diagram, which includes exotic phenomena such as a charge density wave. We analyzed the structure, bonding, ground state, and dynamical stability of 1T, 2H, and 3R phases of TaS2, and a commensurate charge density wave phase from the first principles. Van der Waals interaction among layers and strong electron-electron interactions were included by using the exact exchange plus random phase approximation, a high-level quantum mechanical approach. The calculated structural parameters agree well with the available experimental data. The individual sheets of TaS2 are bound by dispersive forces, which are stronger than dispersive forces in graphite and fluorographite. 1T-TaS2 is dynamically unstable at low temperature, which leads to the formation of charge density wave and opening of the in-plane band gap. Anharmonic phonon-phonon interactions stabilize the 1T structure at elevated temperatures. The calculated pha

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/LO1305" target="_blank" >LO1305: Rozvoj centra pokročilých technologií a materiálů</a><br>

Návaznosti

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

Rok uplatnění

2015

Kód důvěrnosti údajů

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

Název periodika

Physical Review B

ISSN

1098-0121

e-ISSN

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Svazek periodika

92

Číslo periodika v rámci svazku

22

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

11

Strana od-do

"224104-1"-"224104-11"

Kód UT WoS článku

000366085400003

EID výsledku v databázi Scopus

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