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Statements

Subject Item
n2:RIV%2F60076658%3A12640%2F09%3A00010000%21RIV10-MSM-12640___
rdf:type
skos:Concept n12:Vysledek
dcterms:description
We report results from first-principles density functional calculations using the full-potential linear augmented plane wave (FP-LAPW) method. The generalized gradient approximation (GGA) and the Engel-Vosko-generalized gradient approximation (EV-GGA) were used for the exchange-correlation energy of the structural, electronic, linear and nonlinear optical properties of the chalcopyrite Ga2PSb compound. The valence band maximum (VBM) is located at the I%22(v) point, and the conduction band minimum (CBM) is located at the I%22(c) point, resulting in a direct band gap of about 0.365 eV for GGA and 0.83 eV for EV-GGA. In comparison with the experimental one (1.2 eV) we found that EV-GGA calculation gives energy gap in reasonable agreement with the experiment. The spin orbit coupling has marginal influence on the optical properties. The ground state quantities such as lattice parameters (a, c and u), bulk modules B and its pressure derivative B(')are evaluated. We report results from first-principles density functional calculations using the full-potential linear augmented plane wave (FP-LAPW) method. The generalized gradient approximation (GGA) and the Engel-Vosko-generalized gradient approximation (EV-GGA) were used for the exchange-correlation energy of the structural, electronic, linear and nonlinear optical properties of the chalcopyrite Ga2PSb compound. The valence band maximum (VBM) is located at the I%22(v) point, and the conduction band minimum (CBM) is located at the I%22(c) point, resulting in a direct band gap of about 0.365 eV for GGA and 0.83 eV for EV-GGA. In comparison with the experimental one (1.2 eV) we found that EV-GGA calculation gives energy gap in reasonable agreement with the experiment. The spin orbit coupling has marginal influence on the optical properties. The ground state quantities such as lattice parameters (a, c and u), bulk modules B and its pressure derivative B(')are evaluated.
dcterms:title
First-principles study of structural, electronic, linear and nonlinear optical properties of Ga2PSb ternary chalcopyrite First-principles study of structural, electronic, linear and nonlinear optical properties of Ga2PSb ternary chalcopyrite
skos:prefLabel
First-principles study of structural, electronic, linear and nonlinear optical properties of Ga2PSb ternary chalcopyrite First-principles study of structural, electronic, linear and nonlinear optical properties of Ga2PSb ternary chalcopyrite
skos:notation
RIV/60076658:12640/09:00010000!RIV10-MSM-12640___
n3:aktivita
n11:V
n3:aktivity
V
n3:cisloPeriodika
3
n3:dodaniDat
n6:2010
n3:domaciTvurceVysledku
Reshak, Ali Hussain
n3:druhVysledku
n16:J
n3:duvernostUdaju
n14:S
n3:entitaPredkladatele
n7:predkladatel
n3:idSjednocenehoVysledku
315160
n3:idVysledku
RIV/60076658:12640/09:00010000
n3:jazykVysledku
n8:eng
n3:klicovaSlova
GENERALIZED GRADIENT APPROXIMATION; CRYSTAL-STRUCTURES; BAND-STRUCTURE; ALLOYS; SUSCEPTIBILITIES; SEMICONDUCTORS; SOLIDS; GROWTH
n3:klicoveSlovo
n4:SUSCEPTIBILITIES n4:ALLOYS n4:GENERALIZED%20GRADIENT%20APPROXIMATION n4:SOLIDS n4:BAND-STRUCTURE n4:SEMICONDUCTORS n4:GROWTH n4:CRYSTAL-STRUCTURES
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[250FA2CED08E]
n3:nazevZdroje
European Physical Journal B
n3:obor
n13:BO
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
7
n3:rokUplatneniVysledku
n6:2009
n3:svazekPeriodika
72
n3:tvurceVysledku
Khenata, R. Ouahrani, T. Otero de la Roza, A. Mebrouki, M. Reshak, Ali Hussain Luana, V. Amrani, B.
n3:wos
000272466700003
s:issn
1434-6028
s:numberOfPages
6
n15:organizacniJednotka
12640