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Statements

Subject Item
n2:RIV%2F60076658%3A12640%2F11%3A43882932%21RIV12-MSM-12640___
rdf:type
n10:Vysledek skos:Concept
dcterms:description
We report results of first-principles density functional calculations using the full-potential linearized augmented plane wave method. The generalized gradient approximation (GGA) and the Engel-Vosko-GGA (EV-GGA) formalism were used for the exchange-correlation energy to calculate the structural, electronic, linear, and nonlinear optical properties of the chalcopyrite ZnCdTe(2) compound. The valence band maximum and the conduction band minimum are located at the G-point, resulting in a direct band gap of about 0.71 eV for GGA and 1.29 eV for EV-GGA. The results of bulk properties, such as lattice parameters (a, c, and u), bulk modulus B, and its pressure derivative B' are evaluated. The optical properties of this compound, namely the real and the imaginary parts of the dielectric function, reflectivity, and refractive index, show a considerable anisotropy as a consequence ZnCdTe(2) posseses a strong birefringence. In addition, the extinction coefficient, the electron energy loss function, and the nonlinear susceptibility are calculated and their spectra are analyzed. We report results of first-principles density functional calculations using the full-potential linearized augmented plane wave method. The generalized gradient approximation (GGA) and the Engel-Vosko-GGA (EV-GGA) formalism were used for the exchange-correlation energy to calculate the structural, electronic, linear, and nonlinear optical properties of the chalcopyrite ZnCdTe(2) compound. The valence band maximum and the conduction band minimum are located at the G-point, resulting in a direct band gap of about 0.71 eV for GGA and 1.29 eV for EV-GGA. The results of bulk properties, such as lattice parameters (a, c, and u), bulk modulus B, and its pressure derivative B' are evaluated. The optical properties of this compound, namely the real and the imaginary parts of the dielectric function, reflectivity, and refractive index, show a considerable anisotropy as a consequence ZnCdTe(2) posseses a strong birefringence. In addition, the extinction coefficient, the electron energy loss function, and the nonlinear susceptibility are calculated and their spectra are analyzed.
dcterms:title
EnglishStructural, electronic, linear, and nonlinear optical properties of ZnCdTe(2) chalcopyrite EnglishStructural, electronic, linear, and nonlinear optical properties of ZnCdTe(2) chalcopyrite
skos:prefLabel
EnglishStructural, electronic, linear, and nonlinear optical properties of ZnCdTe(2) chalcopyrite EnglishStructural, electronic, linear, and nonlinear optical properties of ZnCdTe(2) chalcopyrite
skos:notation
RIV/60076658:12640/11:43882932!RIV12-MSM-12640___
n10:predkladatel
n15:orjk%3A12640
n5:aktivita
n7:Z n7:P
n5:aktivity
P(ED2.1.00/01.0024), Z(MSM6007665808)
n5:cisloPeriodika
3
n5:dodaniDat
n8:2012
n5:domaciTvurceVysledku
Reshak, Ali Hussain
n5:druhVysledku
n13:J
n5:duvernostUdaju
n11:S
n5:entitaPredkladatele
n17:predkladatel
n5:idSjednocenehoVysledku
197588
n5:idVysledku
RIV/60076658:12640/11:43882932
n5:jazykVysledku
n20:eng
n5:klicovaSlova
optical properties; nonlinear optics; generalized gradient approximation; FP-LAPW; electronic structure; density functional theory
n5:klicoveSlovo
n12:generalized%20gradient%20approximation n12:density%20functional%20theory n12:optical%20properties n12:electronic%20structure n12:FP-LAPW n12:nonlinear%20optics
n5:kodStatuVydavatele
DE - Spolková republika Německo
n5:kontrolniKodProRIV
[66B4D8F12CB2]
n5:nazevZdroje
Physica Status Solidi B - Basic Research
n5:obor
n6:BO
n5:pocetDomacichTvurcuVysledku
1
n5:pocetTvurcuVysledku
6
n5:projekt
n16:ED2.1.00%2F01.0024
n5:rokUplatneniVysledku
n8:2011
n5:svazekPeriodika
248
n5:tvurceVysledku
Bouhemadou, A. Ouahrani, Tarik Reshak, Ali Hussain Khenata, R. Amrani, B. Baltache, H.
n5:wos
000288089900030
n5:zamer
n14:MSM6007665808
s:issn
0370-1972
s:numberOfPages
7
n19:doi
10.1002/pssb.200945463
n18:organizacniJednotka
12640