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First-principles calculations of the structural, electronic, optical and elastic properties of the CuYS2 semiconductor | | M.G. Brik
; | | Date: |
9 Jun 2013 | | Abstract: | Ternary semiconductor CuYS2 is studied by using the first-principles methods
in the density functional theory (DFT) framework. The structural, electronic,
optical and elastic properties were calculated at the ambient and elevated
hydrostatic pressures. The compound was shown to have an indirect band gap of
about 1.342/1.389 eV (in the generalized gradient and local density
approximations). The anisotropy of the optical properties was studied by
calculating the absorption spectra, dielectric function and index of refraction
for different polarizations. The anisotropy of the elastic properties was
visualized by plotting the three-dimensional dependence of the Young’s moduli
on the direction in the crystal lattice. The obtained results, which are
reported for the first time to the best of the author’s knowledge, can
facilitate assessment of possible applications of the title material. | | Source: | arXiv, 1306.2063 | | Services: | Forum | Review | PDF | Favorites | |
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