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Statements

Subject Item
n2:RIV%2F60076658%3A12640%2F10%3A00012446%21RIV11-MSM-12640___
rdf:type
skos:Concept n14:Vysledek
dcterms:description
Full-potential linearized augmented plane waves (FPLAPW) calculations have been used to determine the equilibrium properties and elastic constants of the chalcopyrite phase of AgGaSe2. The topological analysis of the electron density shows a clear polar bonding, with the integrated basin charges revealing a clear dominance of the covalent over the ionic character. The bonding analysis also provides a partition of the bulk modulus and compressibility into atomic contributions. Se is seen to dominate the global behavior (B=51.2 GPa), with a local bulk modulus intermediate between the values of the other two atoms: 44.8 (Ga), 51.1 (Se), and 56.6 GPa (Ag). Full-potential linearized augmented plane waves (FPLAPW) calculations have been used to determine the equilibrium properties and elastic constants of the chalcopyrite phase of AgGaSe2. The topological analysis of the electron density shows a clear polar bonding, with the integrated basin charges revealing a clear dominance of the covalent over the ionic character. The bonding analysis also provides a partition of the bulk modulus and compressibility into atomic contributions. Se is seen to dominate the global behavior (B=51.2 GPa), with a local bulk modulus intermediate between the values of the other two atoms: 44.8 (Ga), 51.1 (Se), and 56.6 GPa (Ag).
dcterms:title
Elastic properties and bonding of the AgGaSe2 chalcopyrite Elastic properties and bonding of the AgGaSe2 chalcopyrite
skos:prefLabel
Elastic properties and bonding of the AgGaSe2 chalcopyrite Elastic properties and bonding of the AgGaSe2 chalcopyrite
skos:notation
RIV/60076658:12640/10:00012446!RIV11-MSM-12640___
n3:aktivita
n8:I
n3:aktivity
I
n3:cisloPeriodika
17
n3:dodaniDat
n11:2011
n3:domaciTvurceVysledku
Reshak, Ali Hussain
n3:druhVysledku
n6:J
n3:duvernostUdaju
n15:S
n3:entitaPredkladatele
n13:predkladatel
n3:idSjednocenehoVysledku
256610
n3:idVysledku
RIV/60076658:12640/10:00012446
n3:jazykVysledku
n9:eng
n3:klicovaSlova
FPLAPW calculations; Elastic properties; Quantum theory of atoms in molecules; Chemical bonding in semiconductors
n3:klicoveSlovo
n7:FPLAPW%20calculations n7:Chemical%20bonding%20in%20semiconductors n7:Quantum%20theory%20of%20atoms%20in%20molecules n7:Elastic%20properties
n3:kodStatuVydavatele
NL - Nizozemsko
n3:kontrolniKodProRIV
[D74AAB84D065]
n3:nazevZdroje
Physica B - Condensed Matter
n3:obor
n4:BO
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
8
n3:rokUplatneniVysledku
n11:2010
n3:svazekPeriodika
405
n3:tvurceVysledku
Ouahrani, Tarik Otero-de-la-Roza, Alberto Mebrouki, M. Khenata, R. Faraoun, HI. Amrani, B. Luana, Victor Reshak, Ali Hussain
n3:wos
000280897500029
s:issn
0921-4526
s:numberOfPages
7
n16:organizacniJednotka
12640