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.

Study on Electronic Properties of α-Uranium using Ab-initio Approach

“…Generally, the Density Functional Theory (DFT) is one of the foremost techniques based on the first principle. The time independent Schrödinger equation for many body systems like solids, nanomaterials and other complex systems can be solved efficiently with the help of DFT [17][18][19][20][21][22][23][24][25][26]. For solving the many body interactive systems, wave function method, viz.…”

“…A few of them are Quantum ESPRESSO (Quantum open Source Package for Research in Electronic Structure, Simulation and Optimization) [31], SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) [32], VASP (Vienna Ab-initio Simulation Package) [33], Wien2K [34], CASTEP (Cambridge Serial Total Energy Package) [35] and Abinit [36] etc. These codes have different implementation techniques for the calculation of properties and can be used to complement each other.The density functional theory (DFT) based formulation are found more useful for computing the structural and electronic properties of materials [17][18][19][20][21][22][23][24][25][26]. With the advantage of the electronic structure simulation based on density function theory (DFT), the present work mainly focuses on the electronic properties viz; electronic band structure, total electron density of states (DOS), partial DOS, integrated DOS and the Fermi surface study of -Uranium metal.…”

Structural and Electronic Properties of Intercalated Transition Metal Dichalcogenides Compounds

“…Fang et al [3] have reported abinitio band-structure based calculations for bulk, single slab, and thin films of TiX2 (X=S, Se) using the localized spherical wave method. The density functional theory (DFT) based formulation are found more useful for computing the structural and electronic properties of materials [4][5][6][7][8][9][10][11]. The guest 3d atom have transferred the charge from transition metal Fe-atom to the self-…”