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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