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- W3006443234 abstract "The linear and nonlinear optical properties of Ag₂In₂SiS₆ and Ag₂In₂GeS₆ are calculated so as to obtain further insight into the electronic properties. The influence of using different exchange correlation potentials and the effect of replacing Si by Ge on the geometry, chemical bonding, and on the optical properties are presented. There is notable increasing in the energy band gap when moving from LDA to GGA, EVGGA then to mBJ. The effect of replacing Si by Ge atom causes a geometric change, which leads to large changes in the linear as well as the nonlinear optical susceptibilities. For the linear optical properties, it causes to increase the amplitude of the left-hand hump of e₂ᵃᵛᵉʳᵃᵍᵉ(ω) as well as a small shift of the main peak to lower energies. We have evaluated e₁ᵃᵛᵉʳᵃᵍᵉ(0) and find that a smaller energy gap yields a larger e₁(0) value. From the calculated refractive indices we obtained the birefringence, which is important for second harmonic generation (SHG) and optical parametric oscillation (OPO) as it is defined by the phase-matching condition. The second-order nonlinear optical susceptibilities, namely, the SHG are investigated for χ₁₁₁⁽²⁾(ω), χ₁₂₂⁽²⁾(ω), χ₁₃₃⁽²⁾(ω), χ₂₂₁⁽²⁾(ω), and χ₃₃₁⁽²⁾(ω). We find that χ₁₁₁⁽²⁾(ω) is the dominant component. The microscopic second order hyperpolarizability, β₁₁₁, for the dominant component χ₁₁₁⁽²⁾(ω) was obtained. We should emphasize that replacing Si by Ge enhances the linear and nonlinear optical susceptibilities so that Ag₂In₂GeS₆ shows higher values of the linear and nonlinear optical susceptibilities and β₁₁₁ in comparison to Ag₂In₂SiS₆." @default.
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- W3006443234 date "2013-01-01" @default.
- W3006443234 modified "2023-09-28" @default.
- W3006443234 title "Influence of Replacing Si by Ge in the Chalcogenide Quaternary Sulfides Ag2In2Si(Ge)S6 on the Chemical Bonding, Linear and Nonlinear Optical Susceptibilities, and Hyperpolarizability B" @default.
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