About: First-principles study of structural, electronic, linear and nonlinear optical properties of Ga2PSb ternary chalcopyrite

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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. (en)
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 (en)
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 (en)
skos:notation	RIV/60076658:12640/09:00010000!RIV10-MSM-12640___
http://linked.open...avai/riv/aktivita	V
http://linked.open...avai/riv/aktivity	V
http://linked.open...iv/cisloPeriodika	3
http://linked.open...vai/riv/dodaniDat	2010
http://linked.open...aciTvurceVysledku	Reshak, Ali Hussain
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Jihočeská univerzita v Českých Budějovicích / Ústav fyzikální biologie
http://linked.open...dnocenehoVysledku	315160
http://linked.open...ai/riv/idVysledku	RIV/60076658:12640/09:00010000
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	GENERALIZED GRADIENT APPROXIMATION; CRYSTAL-STRUCTURES; BAND-STRUCTURE; ALLOYS; SUSCEPTIBILITIES; SEMICONDUCTORS; SOLIDS; GROWTH (en)
http://linked.open.../riv/klicoveSlovo	SUSCEPTIBILITIES GROWTH SEMICONDUCTORS SOLIDS GENERALIZED GRADIENT APPROXIMATION ALLOYS CRYSTAL-STRUCTURES BAND-STRUCTURE
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[250FA2CED08E]
http://linked.open...i/riv/nazevZdroje	European Physical Journal B
http://linked.open...in/vavai/riv/obor	BO
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	7 (xsd:int)
http://linked.open...UplatneniVysledku	2009
http://linked.open...v/svazekPeriodika	72
http://linked.open...iv/tvurceVysledku	Reshak, Ali Hussain Khenata, R. Luana, V. Ouahrani, T. Amrani, B. Mebrouki, M. Otero de la Roza, A.
http://linked.open...ain/vavai/riv/wos	000272466700003
issn	1434-6028
number of pages	6 (xsd:int)
http://localhost/t...ganizacniJednotka	12640

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