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- 2022The first-principle study of substitutional impurities’ effect on elastic properties of TlInS2 layered crystal
- 2014Cluster Approach To Model Titanium Dioxide as Isolated or Organic Dye Sensitized Nanoobjectscitations
- 2007Some fundamental and applicative properties of [polymer/nano-SiC] hybrid nanocompositescitations
- 2006Linear electro-optical behaviour of hybrid nanocomposites based on silicon carbide nanocrystals and polymer matricescitations
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article
The first-principle study of substitutional impurities’ effect on elastic properties of TlInS2 layered crystal
Abstract
<jats:p>The elastic and vibrational properties of the TIInS2 and TlIn(S0.75Se0.25)2 crystals were first calculated applying DFT/PBE method augmented by dispersion correction (DFT/PBE-D). The elastic constants Cij, 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(S0.75Se0.25)2 were also calculated. The obtained data are comparable with the experimental results. Anomalies occurring in the phonon energies observed for the TlIn(S0.75Se0.25)2 crystal were explained.</jats:p>