FP-APW + lo study of the elastic, electronic and optical properties of the filled skutterudites CeFe4As12 and CeFe4Sb12

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12640%2F09%3A00010092" target="_blank" >RIV/60076658:12640/09:00010092 - isvavai.cz</a>
Result on the web
—
DOI - Digital Object Identifier
—

Result language
angličtina
Original language name
FP-APW + lo study of the elastic, electronic and optical properties of the filled skutterudites CeFe4As12 and CeFe4Sb12
Original language description
Using a full-relativistic version of the full-potential augmented plane wave plus local orbitals (FPAPW + lo) method within the local density approximation (LDA), we have studied the elastic, electronic and optical properties of the filled skutteruditesCeFe4As12 and CeFe4Sb12. Structural parameters, including lattice constant, internal free parameters and, bulk modulus and its pressure derivative were calculated. We have determined the full set of first-order elastic constants, Young?s modulus, Poisson?s ratio and the Debye temperature of these compounds. Band structures, density of states, pressure coefficients of energy band gaps are also given. It is found that both CeFe4As12 and CeFe4Sb12 are indirect band gap semiconductors. The valence band maximum (VBM) is located at C point, whereas the conduction band minimum (CBM) is located at N point. Optical constants, including the dielectric function, optical reflectivity, refractive index and electron energy loss were calculated for ra
Czech name
—
Czech description
—

Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BO - Biophysics
OECD FORD branch
—

Publication year
2009
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Similar results(10)