Related papers: Embedding on to a one-dimensional crystal
We propose a simple linear scaling expression in reciprocal space for evaluating the ion--electron potential of crystalline solids. The expression replaces the long-range ion--electron potential with an equivalent localized charge…
The problem of a particle localized in a ultra-short potential in one dimension is considered. By proposing a general solution to Schrodinger;s equation we show that the energy spectra and the probability of the particle have definite…
Making an ansatz to the wave function, the exact solutions of the $D$% -dimensional radial Schrodinger equation with some molecular potentials like pseudoharmonic and modified Kratzer potentials are obtained. The restriction on the…
Dimensional analysis, superposition principle, and continuity of electric potential are used to study electric potential of a uniformly charged square sheet at its plane. It is shown that knowing the electric potential on the diagonal and…
The band gap, a key concept in solid-state physics, is traditionally explained by the Bragg diffraction of electron waves in the periodic potential of a crystal. Although widely accepted, this framework raises fundamental issues in…
We study helical structures in spin-spiral single crystals. In the continuum approach for the helicity potential energy the simple electronic band splits into two non-parabolic bands. For the Fermi energy greater than the splitting between…
Polarization-dependent x-ray absorption spectroscopy at the B 1s edge of single-crystalline Mg(x)Al(1-x)B(2) reveals a strongly anisotropic electronic structure near the Fermi energy. Comparing spectra for superconducting compounds (x=0.9,…
Electron pairing in one-dimensional binary Hubbard chains is studied for different values of the band-filling using the Density Matrix Renormalization Group method. The systems consist of linear arrays of sites with two types of on-site…
Electronic band structure for electrons bound on periodic minimal surfaces is differential-geometrically formulated and numerically calculated. We focus on minimal surfaces because they are not only mathematically elegant (with the surface…
Band structures of electrons in a periodic potential are well-known to host topologies that impact their behaviors at edges and interfaces. The concept however is more general than the single-electron setting. In this work, we consider…
We construct a simple model for electrons in a three-dimensional crystal where a combination of short-range hopping and spin-orbit coupling results in nearly flat bands characterized by a non-trivial Z2 topological index. The flat band is…
The one-dimensional Kronig-Penney potential in the Schr\"{o}dinger equation, a standard periodic potential in quantum mechanics textbooks known for generating band structures, is solved by using the finite difference method with periodic…
We develop an approach to design, engineer, and measure band structures in a synthetic crystal composed of electric circuit elements. Starting from the nodal analysis of a circuit lattice in terms of currents and voltages, our Laplacian…
This paper concerns an inverse band structure problem for one dimensional periodic Schr\"odinger operators (Hill's operators). Our goal is to find a potential for the Hill's operator in order to reproduce as best as possible some given…
The stability and electronic structure of a single monatomic Al wire has been studied using the ab initio pseudopotential method. The Al wire undergoes two structural rearrangements under compression, i.e., zigzag configurations at angles…
Band structure for a crystal generally consists of connected components in energy-momentum space, known as band complexes. Here, we explore a fundamental aspect regarding the maximal number of bands that can be accommodated in a single band…
We present a method for efficiently enumerating all allowed, topologically distinct, electronic band structures within a given crystal structure. The algorithm applies to crystals with broken time-reversal, particle-hole, and chiral…
A means to take advantage of molecular similarity to lower the computational cost of electronic structure theory is proposed, in which parameters are embedded into a low-cost, low-level (LL) ab initio theory and adjusted to obtain agreement…
An analytical formulation for the band structure and Bloch modes in elliptically birefringent magnetophotonic crystals is presented. The model incorporates both the effects of gyrotropy and linear birefringence generally present in…
We formulate and implement a spectral method for solving the Schrodinger equation, as it applies to quasi-one-dimensional materials and structures. This allows for computation of the electronic structure of important technological materials…