Structure, dynamical stability, and electronic properties of phases in TaS2 from a high-level quantum mechanical calculation
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Structure, dynamical stability, and electronic properties of phases in TaS2 from a high-level quantum mechanical calculation
Original language description
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
Czech name
—
Czech description
—
Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
—
Result continuities
Project
<a href="/en/project/LO1305" target="_blank" >LO1305: Development of the center of advanced technologies and materials</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Review B
ISSN
1098-0121
e-ISSN
—
Volume of the periodical
92
Issue of the periodical within the volume
22
Country of publishing house
US - UNITED STATES
Number of pages
11
Pages from-to
"224104-1"-"224104-11"
UT code for WoS article
000366085400003
EID of the result in the Scopus database
—