Study of structural and electronic properties of MnTiS2 compound

The Density Functional Theory (DFT) based computational work is reported for the intercalated Transition Metal Dichalcogenides (TMDCs) MnTiS₂ compound in the present article. The Generalized Gradient Approximation (GGA) and ultrasoft pseudopotential with Perdew-Burke-Ernzerhof (PBE) exchange and correlation effect are considered in Quantum Espresso code. The structural optimization and electronic properties like energy band structure, Density of States (DOS), Partial or Projected Density of States (PDOS), Total Density of States (TDOS), Fermi surfaces and charge density are reported. The effect of charge transfer from guest 3d transition metal Mn-atom to self-intercalated compound TiS₂ has been observed. While, the energy band structure of MnTiS₂ compound is computed in the non-magnetic state and found an overlapped band structure, which show metallic nature of the material.