First principle study of the electronic structure, Fermi surface, electronic charge density and optical properties of ThCu5In and ThCu5Sn single crystals

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12520%2F14%3A43886655" target="_blank" >RIV/60076658:12520/14:43886655 - isvavai.cz</a>
Result on the web
<a href="http://www.sciencedirect.com/science/article/pii/S0304885313007300" target="_blank" >http://www.sciencedirect.com/science/article/pii/S0304885313007300</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1010/j.jmmm.2013.10.009" target="_blank" >10.1010/j.jmmm.2013.10.009</a>

Result language
angličtina
Original language name
First principle study of the electronic structure, Fermi surface, electronic charge density and optical properties of ThCu5In and ThCu5Sn single crystals
Original language description
The electronic structure, Fermi surface, electronic charge density and optical properties of ThCu5In and ThCu5Sn single crystals are studied. The calculations are based on the full potential-linearized augmented plane wave (FPLAPW) method. The exchange and correlation potential is treated by the local density approximation (LDA) and generalized-gradient approximation (GGA), in addition the Engel-Vosko (EV-GGA) formalism was also applied. The OFT calculations show that these compounds have metallic origin. The contribution of different bands was analyzed horn total and partial density of states curves. The values of the density of states at Fermi energy (N(E-F)) for ThCu5In (ThCu5Sn) is 1.75 (1.63) states/eV unit cell. The bare electronic specific heatcoefficient (gamma) is found to be equal to 0.30 and 028 mJ/mol-K-2 for ThCu5In and ThCu5Sn, respectively. The Fermi surface of ThCu5In/ThCu5Sn is composed of three/four bands crossing along the R-Gamma direction. The bonding features are
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
BH - Optics, masers and lasers
OECD FORD branch
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Project
<a href="/en/project/ED2.1.00%2F01.0024" target="_blank" >ED2.1.00/01.0024: South Bohemian Research Center of Aquaculture and Biodiversity of Hydrocenoses</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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