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Lattice dynamics and thermal properties of thorium metal and thorium monocarbide

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27740%2F20%3A10244867" target="_blank" >RIV/61989100:27740/20:10244867 - isvavai.cz</a>

  • Result on the web

    <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.101.075117" target="_blank" >https://journals.aps.org/prb/abstract/10.1103/PhysRevB.101.075117</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1103/PhysRevB.101.075117" target="_blank" >10.1103/PhysRevB.101.075117</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Lattice dynamics and thermal properties of thorium metal and thorium monocarbide

  • Original language description

    Thorium is a chemical element that is beginning to attract attention because of its potential use as a nuclear fuel. It is not easy to carry out experiments because of its radioactive nature, and therefore theoretical works are highly appreciated. Thorium contains only a small number of the 5f states, and it is generally accepted that these states are itinerant, that they form a chemical bond, and that their nature does not need to be corrected with the Hubbard model. On the other hand, there is a well-known problem with the description of the 6p1/2 states when the spin-orbit coupling is added as the perturbation to a scalar-relativistic calculation. Electronic, elastic, phonon, and thermodynamic properties are analyzed in terms of the importance of the spin-orbit coupling acting on the 6d and 5f states. The importance of the spin-orbit coupling acting on the semicore 6p states is discussed. The same properties are analyzed for thorium monocarbide, and a difference caused by adding a carbon atom into the structure is discussed. Detailed analysis of the thermal conductivity (both phonon and electronic contributions) is also included. We have given extra attention to the thermal conductivity of ThC to explain why the optical phonon modes account only for approximately 6% of the phonon thermal conductivity. (C) 2020 American Physical Society.

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • OECD FORD branch

    10300 - Physical sciences

Result continuities

  • Project

    Result was created during the realization of more than one project. More information in the Projects tab.

  • Continuities

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

Others

  • Publication year

    2020

  • 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

    2469-9950

  • e-ISSN

  • Volume of the periodical

    101

  • Issue of the periodical within the volume

    7

  • Country of publishing house

    US - UNITED STATES

  • Number of pages

    14

  • Pages from-to

  • UT code for WoS article

    000514175000001

  • EID of the result in the Scopus database

    2-s2.0-85079816241