Theoretical investigation of the elastic, thermodynamic, electronic and magnetic properties of PrNi2Si2 and PrNi2Ge2

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12520%2F12%3A43883579" target="_blank" >RIV/60076658:12520/12:43883579 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.commatsci.2011.10.001" target="_blank" >http://dx.doi.org/10.1016/j.commatsci.2011.10.001</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.commatsci.2011.10.001" target="_blank" >10.1016/j.commatsci.2011.10.001</a>

Result language
angličtina
Original language name
Theoretical investigation of the elastic, thermodynamic, electronic and magnetic properties of PrNi2Si2 and PrNi2Ge2
Original language description
The structural, elastic, thermodynamic, electronic and magnetic properties of ferromagnetic tetragonal PrNi2Si2 and PrNi2Ge2 compounds have been calculated using the full-potential linear muffin-tin orbital (FP-LMTO) method. The exchange-correlation potential is treated within the local spin density approximation of Perdew and Wang (LSDA-PW). Moreover, we have added the Coulomb interaction U to improve the electronic band structure calculations and the magnetic properties. The calculated structural parameters are in good agreement with the experimental data. The elastic constants Cu are predicted using the total energy variation versus strain technique. The polycrystalline elastic moduli, namely; shear modulus, Young's modulus, Poisson's ratio, sound velocities and Debye temperature are derived from the obtained single-crystal elastic constants. Ductility behavior of these compounds is interpreted via the calculated elastic constants C. Electronic and bonding properties are discussed f
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>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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