Electronic structure, Fermi surface topology and spectroscopic optical properties of LaBaCo2O5.5 compound

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F14%3A43923958" target="_blank" >RIV/49777513:23640/14:43923958 - isvavai.cz</a>
Alternative codes found
RIV/49777513:23210/14:43923958
Result on the web
<a href="http://dx.doi.org/10.1016/j.jmmm.2014.03.069" target="_blank" >http://dx.doi.org/10.1016/j.jmmm.2014.03.069</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.jmmm.2014.03.069" target="_blank" >10.1016/j.jmmm.2014.03.069</a>

Result language
angličtina
Original language name
Electronic structure, Fermi surface topology and spectroscopic optical properties of LaBaCo2O5.5 compound
Original language description
We have investigated the electronic band structure, Fermi surface topology, chemical bonding and optical properties of LaBaCo2O5.5 compound. The first-principle calculations based on density functional theory (DFT) by means of the full-potential linearized augmented plane-wave method were employed. The atomic positions of LaBaCo2O5.5 compound were optimized by minimizing the forces acting on atoms. We employed the local density approximation (LDA), generalized gradient approximation (GGA) and Engel-Vosko GGA (EVGGA) to treat the exchange correlation potential by solving Kohn-Sham equations. Electronic structure and bonding properties are studied throughout the calculation of densities of states, Fermi surfaces and charge densities. Furthermore, the optical properties are investigated via the calculation of the dielectric tensor component in order to characterize the linear optical properties. Optical spectra are analyzed by means of the electronic structure, which provides theoretical
Czech name
—
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
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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