Related papers: Exact versus tight-binding models in longitudinall…
With the help of a tight-binding (TB) electronic-structure toy model we investigate the matching of parameters across hetero-interfaces . We demonstrate that the virtual crystal approximation, commonly employed for this purpose, may not…
The goal of this paper is to relate the capacitance matrix formalism to the tight-binding approximation. By doing so, we open the way to the use of mathematical techniques and tools from condensed matter theory in the mathematical and…
Tight-binding (TB) molecular dynamics (MD) has emerged as a powerful method for investigating the atomic-scale structure of materials --- in particular the interplay between structural and electronic properties --- bridging the gap between…
Tight-binding models provide great insight and are a low-cost alternative to \emph{ab initio} methods for calculation of a material's electronic structure. These models are used to calculate optical responses, including nonlinear optical…
In this paper, we develop an accurate and efficient framework for computing subwavelength guided modes in high-contrast periodic media with line defects, based on a tight-binding approximation. The physical problem is formulated as an…
A systematic approach for deriving tight-binding approximations in general longitudinally driven lattices is presented. As prototypes, honeycomb and staggered square lattices are considered. Time-reversal symmetry is broken by…
An empirical $s_cp^3_a$ tight-binding (TB) model is applied to the investigation of electronic states in semiconductor quantum dots. A basis set of three $p$-orbitals at the anions and one $s$-orbital at the cations is chosen. Matrix…
The wave function and binding energy for shallow donors in GaAs are calculated within the tight binding (TB) approach, for supercells containing up to two million atoms. The resulting solutions, coupled with a scaling law, allow…
Localized interface states in abrupt semiconductor heterojunctions are studied within a tight-binding model. The intention is to provide a microscopic foundation for the results of similar studies which were based upon the two-band model…
There are few exactly solvable lattice models and even fewer solvable quantum lattice models. Here we address the problem of finding the spectrum of the tight-binding model (equivalently, the spectrum of the adjacency matrix) on Cayley…
We generalize solid-state tight-binding techniques for the spectral analysis of large superconducting circuits. We find that tight-binding states can be better suited for approximating the low-energy excitations than charge-basis states, as…
Over the last two decades, advances in fabrication have led to significant progress in creating patterned heterostructures that support either carriers, such as electrons or holes, with specific band structure or electromagnetic waves with…
This paper concerns the derivation and validity of macroscopic descriptions of wave packets supported in the vicinity of degenerate points $(K,E)$ in the dispersion relation of tight-binding models accounting for macroscopic variations. We…
The common exact diagonalization-based techniques to solving tight-binding models suffer from O(N^2) and O(N^3) scaling with respect to model size in memory and CPU time, hindering their applications in large tight-binding models. On the…
Simulating electronic behavior in materials and devices with realistic large system sizes remains a formidable task within the $ab$ $initio$ framework due to its computational intensity. Here we show DeePTB, an efficient deep learning-based…
A tight-binding parametrization for silicon, optimized to correctly reproduce effective masses as well as the reciprocal space positions of the conduction-band minima, is presented. The reliability of the proposed parametrization is…
A tight binding model for scanning tunneling microscopy images of a molecule adsorbed on a metal surface is described. The model is similar in spirit to that used to analyze conduction along molecular wires connecting two metal leads and…
In this study, we investigated the propagation pattern and the site-to-site correlation function in a PT-symmetric waveguide array with different input quantum states. Recognizing the stark difference in propagation pattern before and after…
TBPLaS is an open-source software package for the accurate simulation of physical systems with arbitrary geometry and dimensionality utilizing the tight-binding (TB) theory. It has an intuitive object-oriented Python application interface…
We introduce continuous supersymmetric transformations to manipulate the modal content in systems of optical waveguides, providing a systematic method to design efficient and robust integrated devices such as tapered waveguides,…