Abstract
The ever-growing power of theoretical calculations has made it possible to accurately predict physical properties of condensed matter systems. In this Letter, using a linear combination of atomic orbitals (LCAO)-type quantum chemistry calculation package and the coupled perturbed Kohn-Sham (CPKS) method, it is shown that the bandgaps, static refractive indices, and full matrix elements of the nonlinear optical coefficients of recently found chalcogenides, which are potential mid-IR nonlinear optical crystals, can be obtained simultaneously with unprecedented accuracy. The results can serve as the foundation for future applications of those materials with optimum conditions.
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