Electronic structure, optical and thermoelectric transport properties of layered polyanionic hydrosulfate LiFeSO4OH: Electrode for Li-ion batteries

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F14%3A43921998" target="_blank" >RIV/49777513:23640/14:43921998 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.jallcom.2013.12.23" target="_blank" >http://dx.doi.org/10.1016/j.jallcom.2013.12.23</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.jallcom.2013.12.23" target="_blank" >10.1016/j.jallcom.2013.12.23</a>

Result language
angličtina
Original language name
Electronic structure, optical and thermoelectric transport properties of layered polyanionic hydrosulfate LiFeSO4OH: Electrode for Li-ion batteries
Original language description
Theoretical analysis of electronic structure and optical properties of LiFeSO4OH, using the full-potential linearized augmented plane waves (FPLAPW), on the basis of density-functional theory (DFT), with in the local density approach (LDA), generalized gradient approach (GGA) and Engel-Vosko GGA (EVGGA). Electronic structure and bonding nature of the atoms are investigated in the entire calculation of partial, total density of states and electronic charge densities. The band structure calculations showthat the investigated compound is direct band gap semiconductor of about 0.334 eV, 0.580 eV and 1.114 eV. The optical spectra are calculated using EVGGA in the photon energy range up to 13.8 eV. The anisotropic behavior of the imaginary and real parts ofthe complex dielectric function, reflectivity, refractive index, extension co-efficient and energy loss function are studied for parallel and perpendicular component of electric field polarization. Thermoelectric properties namely, elect
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
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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