To Study the Structural and Electronic Properties of TiBeO3 Using Density Functional Theory

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.…”

Study of structural and electronic properties of MnTiS₂ compound

“…The intercalation of 3d-transition metal has also been extensively studied in this work and quite changes have been observed in electronic properties of the host transition metal dichalcogenides, depending on the intercalates 2 . The formulation based on Density Functional Theory (DFT) is commonly used for investigating the structural and electronic properties of materials [3][4][5][6] . We have calculated the electronic structure of MnTiS2, by using first principal methods.…”

Study of Structural and Electronic Properties of Intercalated Transition Metal Dichalcogenides Compound MTiS2 (M = Cr, Mn, Fe) by Density Functional Theory

“…The Density Functional Theory (DFT) based formulation is commonly used for investigating the structural and electronic properties of the materials and found successful [9][10][11][12]. The molecular-orbital (MO) method is found useful to examine the nature of chemical bonding in intercalated MTiS 2 compound [3].…”

“…Electronic band structure of MnTiS2 Spin up Electronic band structure of MnTiS2 Spin downFig. (9)and(10) shows the electronic band structure with spin up and spin down configuration in the K path of MK AL HA.…”