First principles investigation of thermoelectric properties of TiBeO3

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.…”