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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BE - Teoretická fyzika

OECD FORD obor

—

Projekt

<a href="/cs/project/ED2.1.00%2F03.0088" target="_blank" >ED2.1.00/03.0088: Centrum nových technologií a materiálů (CENTEM)</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2014

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Alloys and Compounds

ISSN

0925-8388

e-ISSN

—

Svazek periodika

591

Číslo periodika v rámci svazku

05.04.2014

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

8

Strana od-do

362-369

Kód UT WoS článku

000331066900058

EID výsledku v databázi Scopus

—