Study of structural and electronic properties of intercalated CrTiS2 compound by density functional theory

Abstract

In the present paper, we report the structural optimization of intercalated CrTiS2 compound by using Density Functional Theory (DFT) with Generalized Gradient Approximation (GGA) through Quantum ESPRESSO code. All the computations are carried out by using an ultra-soft pseudopotential. The effect of charge transfer from guest 3d transition metal Cr-atom to self-intercalated compound TiS2 has been studied. In electronic properties, the energy band structure, total density of states (TDOS), partial density of states (PDOS) and Fermi surface have carried out. From the energy band structure, we conclude that the TiS2 -intercalated compound has a small bandgap while the doped compound with guest Cr-atom has metallic behavior as shown form its overlapped band structure.