Resumen

PATHAK, Ashish. Effect of Cr on electronic and mechanical properties of TiS₂ compound: A first-principles study. J. appl. res. technol [online]. 2019, vol.17, n.4, pp.302-312.  Epub 28-Feb-2021. ISSN 2448-6736.  https://doi.org/10.22201/icat.16656423.2019.17.4.862.

The electronic structural and mechanical properties for hexagonal structure of unpolarized TiS2, TiS2Cr and spin-polarized TiS2Cr compounds have been studied using first principles pseudo potential plane wave method. The equilibrium lattice constant values of unpolarized TiS2 and TiS2Cr compounds are in agreement with the available theoretical data. The unpolarized TiS2 and TiS2Cr compounds display metallic bonding whereas spin-polarized TiS2Cr shows directional bonding. Based on shear to bulk modulus (G/B) ratios, the unpolarized TiS2 and TiS2Cr compounds are associated with ductile behaviour whereas spin-polarized TiS2Cr compound shows brittle nature. The Debye temperature (θD) is higher for spin-polarized TiS2Cr.

Palabras llave : Chalcogenides; First-principles; Crystal structure; Electronic structural; Mechanical properties.

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