Exploring the thermoelect ric and magnetic properties of uranium selenides: Tl2Ag2USe4 and Tl3Cu4USe6

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F16%3A43929031" target="_blank" >RIV/49777513:23640/16:43929031 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.jmmm.2016.03.073" target="_blank" >http://dx.doi.org/10.1016/j.jmmm.2016.03.073</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.jmmm.2016.03.073" target="_blank" >10.1016/j.jmmm.2016.03.073</a>

Result language
angličtina
Original language name
Exploring the thermoelect ric and magnetic properties of uranium selenides: Tl2Ag2USe4 and Tl3Cu4USe6
Original language description
The electronic, magnetic and thermoelectric properties of Tl2Ag2USe4 and Tl3Cu4USe6 compounds are investigated using the full potential linear augmented plane wave (FP-LAPW) method based on the density functional theory (DFT). The exchange correlation was treated with the generalized gradient approximation plus optimized effective Hubbard parameter U (GGA+U). The present Uranium Selenides show narrow direct energy band gap semiconductors with band gap values of 0.7 and 0.875 eV for Tl2Ag2USe4 and Tl3Cu4USe6 respectively. For both selenides U-d/f states are responsible for electrical transport properties. Uranium atoms are the most contributors in the magnetic moment compared to other atoms and show ferromagnetic nature. The spin density isosurfaces show the polarization of neighboring atoms of Uranium, such as silver/copper and selenium. Thermoelectric calculations reveal that Tl3Cu4USe6 is, more suitable for thermoelectric device applications than Tl2Ag2USe4.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BE - Theoretical physics
OECD FORD branch
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Project
<a href="/en/project/ED2.1.00%2F03.0088" target="_blank" >ED2.1.00/03.0088: Centre of the New Technologies and Materials</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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