ELECTRONIC STRUCTURE AND TRANSPORT PROPERTIES OF Ba4LaGe3SbSe13 SEMICONDUCTOR

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F14%3A43921977" target="_blank" >RIV/49777513:23640/14:43921977 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

ELECTRONIC STRUCTURE AND TRANSPORT PROPERTIES OF Ba4LaGe3SbSe13 SEMICONDUCTOR

Popis výsledku v původním jazyce

Full potential linear augmented plane wave based on density functional theory were applied for calculating the density of states, valence electron charge density and transport properties of Ba4LaGe3SbSe13. The exchange correlation potential was solved byEngel Vosko generalized gradient approximation. The calculated total density of states clarified that Ba4LaGe3SbSe13 acquire small band gap (1.60 eV). The calculated partial density of states show the role of orbital's that forming the electronic bands.The evaluation of electronic charge density plot established the mixed ionic-covalent nature of the bonds. Both Se?Sb and Se?Ge are strong covalent bonds having 8.8 % and 10 % ionicity while the ionic behavior of Se?La and Se?Ba increase to 31.8 % and 37.3%. In additional the transport properties were calculated using the Boltzmann transport theory. The average tensor components of electrical conductivity, Seebeck coefficient, thermal conductivity and power factor were calculated discus

Název v anglickém jazyce

ELECTRONIC STRUCTURE AND TRANSPORT PROPERTIES OF Ba4LaGe3SbSe13 SEMICONDUCTOR

Popis výsledku anglicky

Full potential linear augmented plane wave based on density functional theory were applied for calculating the density of states, valence electron charge density and transport properties of Ba4LaGe3SbSe13. The exchange correlation potential was solved byEngel Vosko generalized gradient approximation. The calculated total density of states clarified that Ba4LaGe3SbSe13 acquire small band gap (1.60 eV). The calculated partial density of states show the role of orbital's that forming the electronic bands.The evaluation of electronic charge density plot established the mixed ionic-covalent nature of the bonds. Both Se?Sb and Se?Ge are strong covalent bonds having 8.8 % and 10 % ionicity while the ionic behavior of Se?La and Se?Ba increase to 31.8 % and 37.3%. In additional the transport properties were calculated using the Boltzmann transport theory. The average tensor components of electrical conductivity, Seebeck coefficient, thermal conductivity and power factor were calculated discus

Druh

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

CEP obor

BE - Teoretická fyzika

OECD FORD obor

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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

International Journal of Innovative Research in Science, Engineering and Technology

ISSN

2319-8753

e-ISSN

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Svazek periodika

3

Číslo periodika v rámci svazku

2

Stát vydavatele periodika

IN - Indická republika

Počet stran výsledku

9

Strana od-do

9626-9634

Kód UT WoS článku

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EID výsledku v databázi Scopus

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