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Statements

Subject Item
n2:RIV%2F49777513%3A23640%2F14%3A43921977%21RIV15-MSM-23640___
rdf:type
n12:Vysledek skos:Concept
dcterms:description
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 by Engel 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 discussed in details within temperature range between 100 K and 800 K. The power factor of Ba4LaGe3SbSe13 exposed that it is potential candidate for thermoelectric technological applications around 400 K. The second order dielectric tensor components (xx, yy and zz) of transport properties (conductivity, Seebeck coefficient, thermal conductivity and power factor) show considerable anisotropy. 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 by Engel 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 discussed in details within temperature range between 100 K and 800 K. The power factor of Ba4LaGe3SbSe13 exposed that it is potential candidate for thermoelectric technological applications around 400 K. The second order dielectric tensor components (xx, yy and zz) of transport properties (conductivity, Seebeck coefficient, thermal conductivity and power factor) show considerable anisotropy.
dcterms:title
ELECTRONIC STRUCTURE AND TRANSPORT PROPERTIES OF Ba4LaGe3SbSe13 SEMICONDUCTOR ELECTRONIC STRUCTURE AND TRANSPORT PROPERTIES OF Ba4LaGe3SbSe13 SEMICONDUCTOR
skos:prefLabel
ELECTRONIC STRUCTURE AND TRANSPORT PROPERTIES OF Ba4LaGe3SbSe13 SEMICONDUCTOR ELECTRONIC STRUCTURE AND TRANSPORT PROPERTIES OF Ba4LaGe3SbSe13 SEMICONDUCTOR
skos:notation
RIV/49777513:23640/14:43921977!RIV15-MSM-23640___
n5:aktivita
n13:P
n5:aktivity
P(ED2.1.00/03.0088)
n5:cisloPeriodika
2
n5:dodaniDat
n16:2015
n5:domaciTvurceVysledku
n7:5529190 n7:5751586 n7:9162828 n7:6549101
n5:druhVysledku
n15:J
n5:duvernostUdaju
n17:S
n5:entitaPredkladatele
n10:predkladatel
n5:idSjednocenehoVysledku
14210
n5:idVysledku
RIV/49777513:23640/14:43921977
n5:jazykVysledku
n11:eng
n5:klicovaSlova
Transport properties; Electronic charge density; Electronic structure; Semiconductor
n5:klicoveSlovo
n8:Electronic%20charge%20density n8:Electronic%20structure n8:Semiconductor n8:Transport%20properties
n5:kodStatuVydavatele
IN - Indická republika
n5:kontrolniKodProRIV
[3F85B101182E]
n5:nazevZdroje
International Journal of Innovative Research in Science, Engineering and Technology
n5:obor
n6:BE
n5:pocetDomacichTvurcuVysledku
4
n5:pocetTvurcuVysledku
4
n5:projekt
n18:ED2.1.00%2F03.0088
n5:rokUplatneniVysledku
n16:2014
n5:svazekPeriodika
3
n5:tvurceVysledku
Azam, Sikander Al-Jaary, Ali H. Reshak Khan, Wilayat Khan, Saleem Ayaz
s:issn
2319-8753
s:numberOfPages
9
n4:organizacniJednotka
23640