The first-principle study of substitutional impurities’ effect on elastic properties of TlInS<sub>2</sub> layered crystal

The elastic and vibrational properties of the TIInS₂ and TlIn(S_0.75Se_0.25)₂ crystals were first calculated applying DFT/PBE method augmented by dispersion correction (DFT/PBE-D). The elastic constants C_ij, bulk modulus B, Young’s modulus E, shear modulus G, Poisson’s ratio σ, and coefficient B/G were calculated for the studied crystals. The phonon energy dispersion curves and partial densities of the phonon states for the TIInS₂ and TlIn(S_0.75Se_0.25)₂ were also calculated. The obtained data are comparable with the experimental results. Anomalies occurring in the phonon energies observed for the TlIn(S_0.75Se_0.25)₂ crystal were explained.

Key words: first-principles calculations, dispersion correction, elastic properties, vibrational properties.

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The first-principle study of substitutional impurities’ effect on elastic properties of TlInS2 layered crystal

The first-principle study of substitutional impurities’ effect on elastic properties of TlInS₂ layered crystal