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
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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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
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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
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UT code for WoS article
000514175000001
EID of the result in the Scopus database
2-s2.0-85079816241