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.
Highlights
The study of structural and electronic properties of material gives a basic understanding of the material
We report the structural optimization of intercalated CrTiS 2 compound by using Density Functional Theory (DFT) with Generalized Gradient Approximation (GGA) through Quantum ESPRESSO code
We carried out the DFT based simulation, supported by Kohn-Sham equation [22], was conducted using the plane wave code i.e. Quantum ESPRESSO [13] to investigate the structural analysis like lattice constants, electronic properties visualized electronic band structure, total and projected density of states (TDOS and partial density of states (PDOS)) and the Fermi surfaces of intercalant compounds TiS 2 and CrTiS 2, by using GGA [14], including the exchange correlation effects with the functional proposed by PBE [15]
Summary
The study of structural and electronic properties of material gives a basic understanding of the material. The energy band structure, total density of states (TDOS), partial density of states (PDOS) and Fermi surface have carried out.
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