Ab-initio study of the structural, linear and nonlinear optical properties of CdAl 2Se 4 defect-chalcopyrite

Abstract

The complex density functional theory (DFT) calculations of structural, electronic, linear and nonlinear optical properties for the defect chalcopyrite CdAl 2Se 4 compound have been reported using the full potential linearized augmented plane wave (FP-LAPW) method as implemented in the WIEN2k code. We employed the Wu and Cohen generalized gradient approximation (GGA-WC), which is based on exchange–correlation energy optimization to calculate the total energy. Also we have used the Engel–Vosko GGA formalism, which optimizes the corresponding potential for band structure, density of states and the spectral features of the linear and nonlinear optical properties. This compound has a wide direct energy band gap of about 2.927 eV with both the valence band maximum and conduction band minimum located at the center of the Brillouin zone. The ground state quantities such as lattice parameters ( a, c, x, y and z), bulk modulus B and its pressure derivative B′ are evaluated. We have calculated the frequency-dependent complex ε ( ω ) , its zero-frequency limit ε 1 ( 0 ) , refractive index n ( ω ) , birefringence Δ n ( ω ) , the reflectivity R ( ω ) and electron energy loss function L ( ω ) . Calculations are reported for the frequency-dependent complex second-order nonlinear optical susceptibilities. We find opposite signs of the contributions of the 2 ω and 1 ω inter/intra-band to the imaginary part for the dominant component through the wide optical frequency range.