Related papers: Calculation of Band Structure Using Local Sampling…
In this paper, a new method based on Greens function theory and Fourier transform analysis has been proposed for calculating band structure with high accuracy and low processing time. This method utilizes sampling of potential energy in…
Using the Green's function formalism, an ab initio theory for band structures of crystals is derived starting from the Hartree-Fock approximation. It is based on the algebraic diagrammatic construction scheme for the self-energy which is…
We introduce a spectral density functional theory which can be used to compute energetics and spectra of real strongly--correlated materials using methods, algorithms and computer programs of the electronic structure theory of solids. The…
Wannier functions provide a localized representation of spectral subspaces of periodic Hamiltonians, and play an important role for interpreting and accelerating Hartree-Fock and Kohn-Sham density functional theory calculations in quantum…
We introduce a practical and efficient approach for calculating the all-electron full potential bandstructure in real space, employing a finite element basis. As an alternative to the k-space method, the method involves the self-consistent…
A simple expression is derived for the band structure of a one-dimensional periodic potential in terms of two solutions of the Schroedinger equation within the unit cell, one with a zero-derivative boundary condition on the left-hand end of…
We present a first-principles framework to extract deformation potentials in Silicon based on density-functional theory (DFT) and density-functional perturbation theory (DFPT). We compute the electronic band structures, phonon dispersion…
The bandgap and band bowing parameter of semiconductor alloys are calculated with a fast and realistic approach. The method is a dielectric scaling approximation that is based on a scissor approximation. It adds an energy shift to the…
The problem of construction of the Wannier functions (WFs) in a restricted Hilbert space of eigenstates of the one-electron Hamiltonian $\hat{H}$ (forming the so-called low-energy part of the spectrum) can be formulated in several different…
In this paper we shall propose a simple scheme for calculating Green's functions for photons propagating in complex structured dielectrics or other photonic systems. The method is based on an extension of the finite difference time domain…
A prototypical model of a one-dimensional metallic monatomic solid containing noninteracting electrons is studied, where the argument of the cosine potential energy periodic with the lattice contains the first reciprocal lattice vector G1 =…
In this paper we present calculations on the electronic band structure of a two-dimensional lateral superlattice subject to a perpendicular magnetic field by employing a projection operator technique based on the ray-group of…
The electronic energy band structure of strained and unstrained Si, Ge and SiGe alloys is examined in this work using thirty-level k.p analysis. The energy bands are at first obtained with ab initio calculations based on the…
The structural and electronic properties of zinc-blende (ZB) GaAs were calculated within the framework of plane wave density-functional theory (DFT) code JDFTx by using Becke 86 in 2D and PBE exchange correlation functionals from libXC. The…
We describe procedures to obtain the electronic structure of disordered systems using either tight binding like models or quite directly from ab inito density functional band structure calculations. The band structure is calculated using…
We propose a new, alternative method for ab-initio calculations of the electronic structure of solids, which has been specifically adapted to treat many-body effects in a more rigorous way than many existing ab-initio methods. We start from…
We extend previous work applying elementary matrix mechanics to one-dimensional periodic arrays (to generate energy bands) to two-dimensional arrays. We generate band structures for the square lattice "2D Kronig-Penney model" (square…
The functional integral method can be used in quantum mechanics to find the scattering amplitude for particles in the external field. We will obtain the potential scattering amplitude form the complete Green function in the corresponding…
We expand the quantum mechanical wavefunction in a complete set of square integrable orthonormal basis such that the matrix representation of the Hamiltonian operator is tridiagonal and symmetric. Consequently, the matrix wave equation…
We present a simplified computational scheme in order to calculate the effects of electron correlations on the energy bands of diamond and silicon. By adopting a quasiparticle picture we compute first the relaxation and polarization effects…