Elastic properties of TiS₂ material at high pressure by a first-principles DFT approach

Our study investigates the effect of pressure within the range of 0 to 20 GPa on elastic properties of titanium disulfide (TiS₂) using density functional theory, plane waves, and pseudopotentials techniques within the framework of the Generalized Gradient Approximation. Our primary objective is to unveil the anisotropic nature of TiS₂’s elastic properties by scrutinizing the spatial variations in key parameters, including shear modulus (G), bulk modulus (B), Young’s modulus (E), hardness (H), and Debye temperature (Ɵ_D), under variable pressure conditions. The elastic properties of TiS₂ exhibit a significant degree of anisotropy due to its hexagonal crystal structure, where the arrangement of atoms results in variable mechanical responses along the crystallographic axes. However, this anisotropy tends to decrease progressively with increasing pressure. These results not only deepen our understanding of TiS₂’s mechanical behavior but also open avenues for potential applications in diverse technological domains such as flexible electronics, optoelectronics and the energy industry.