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- W2078394585 abstract "We present the results of an ab initio theoretical study of the linear and nonlinear optical susceptibilities for the AgCd2GaS4 using the full potential linearized augmented plane wave (FP-LAPW) method as implemented in the WIEN2K code. We have used the Engel–Vosko exchange–correlation potential which is based on the generalized gradient approximation. Our calculations show that the valence band maximum (VBM) and conduction band minimum (CBM) are located at Γ resulting in a direct energy gap. We present calculations of the frequency-dependent complex dielectric function e(ω). Our calculations show that the edge of the optical absorption for e2xx(ω) and e2zz(ω) are located around 2 eV. The linear optical properties show a strong negative uniaxial anisotropy. The optical properties are scissors corrected to match the calculated energy gap with the measured one. The optical properties are analyzed in terms of the calculated electronic structure. The imaginary and real parts of the second-order SHG susceptibility were evaluated. Our calculation shows that χ333(2)(ω) is the dominant component which shows the largest total Reχijk(2)(0) value 2.0 pm V−1." @default.
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- W2078394585 date "2008-07-18" @default.
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- W2078394585 title "First and second harmonic generation of the optical susceptibilities for the non-centro-symmetric orthorhombic AgCd<sub>2</sub>GaS<sub>4</sub>" @default.
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- W2078394585 doi "https://doi.org/10.1088/0953-8984/20/32/325234" @default.
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