"EnglishStructural, electronic, linear, and nonlinear optical properties of ZnCdTe(2) chalcopyrite"@en . "7"^^ . . "RIV/60076658:12640/11:43882932" . "Bouhemadou, A." . "248" . . . "optical properties; nonlinear optics; generalized gradient approximation; FP-LAPW; electronic structure; density functional theory"@en . "EnglishStructural, electronic, linear, and nonlinear optical properties of ZnCdTe(2) chalcopyrite" . . "Reshak, Ali Hussain" . . . "Ouahrani, Tarik" . "Physica Status Solidi B - Basic Research" . . "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."@en . "3" . . "000288089900030" . "1"^^ . . . . . . "Reshak, Ali Hussain" . "12640" . "[66B4D8F12CB2]" . "EnglishStructural, electronic, linear, and nonlinear optical properties of ZnCdTe(2) chalcopyrite"@en . "P(ED2.1.00/01.0024), Z(MSM6007665808)" . . . . "0370-1972" . "6"^^ . "RIV/60076658:12640/11:43882932!RIV12-MSM-12640___" . "DE - Spolkov\u00E1 republika N\u011Bmecko" . . "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." . "Khenata, R." . "10.1002/pssb.200945463" . "197588" . . . "Amrani, B." . "EnglishStructural, electronic, linear, and nonlinear optical properties of ZnCdTe(2) chalcopyrite" . . "Baltache, H." .