Adverse effect of K-Mesh shifting in several crystal Systems: An analytical study

The impact of spatially heterogeneous chemical doping on the electronic properties of CdSe quantum dots: insights from ab initio computation

“…104,105 A single Γ-point was used as the k-mesh due to the nonperiodic geometries of QDs where an average vacuum of 1.7 nm in all three directions is included. 106 The general gradient approximation (GGA) as prescribed by Perdew, Burke, and Ernzerhof was employed for approximating exchange and correlation interactions. 104,105,107 Using the conjugate gradient method, the geometries of pristine and doped QDs were relaxed until the forces on each atom become less than 0.01 eV Å −1 .…”

Investigating Electronic, Optical, Thermodynamic, and Thermoelectric Properties of SrO and SrO2 Phases: A Density Functional Theory Approach

“…However, for phonon calculations aimed at improving result accuracy, these parameters were subsequently adjusted to 120 Ry and 0.1 Å −1 , respectively. 29 With this configuration, vc-relax was performed on the aforementioned structures to find the lattice parameters and density that were appropriate with less than 0.01 Kbar stress, as given in Table 1. The results agree well with previous theoretical and experimental research.…”

“…After conducting convergence tests, a kinetic energy cutoff of 80 Ry and a k -mesh spacing of 0.15 Å –1 were initially selected for all calculations. However, for phonon calculations aimed at improving result accuracy, these parameters were subsequently adjusted to 120 Ry and 0.1 Å –1 , respectively . With this configuration, vc-relax was performed on the aforementioned structures to find the lattice parameters and density that were appropriate with less than 0.01 Kbar stress, as given in Table .…”

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.…”