Related papers: Tight-Binding Linear Scaling Method Applications t…
This paper advocates for an innovative approach designed for estimating optoelectronic properties of quantum structures utilizing Tight-Binding (TB) theory. Predicated on the comparative analysis between estimated and actual properties, the…
The progress in the fabrication of nanoscale systems based on the two-dimensional electron gas at the interface between LaAlO$_3$ and SrTiO$_3$ (LAO/STO) has created an increased demand for simulations of these nanostructures, which…
Based on recently introduced efficient quantum state tomography schemes, we propose a scalable method for the tomography of unitary processes and the reconstruction of one-dimensional local Hamiltonians. As opposed to the exponential…
We present optimized tight-binding models with atomic orbitals to improve \textit{ab initio} tight-binding models constructed by truncating full density functional theory (DFT) Hamiltonian based on localized orbitals. Retaining qualitative…
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…
We describe how we have used tight binding calculations as a quick, efficient tool to search for possible structures of Bi nanolines on Si(001). After identifying promising candidate structures, we have concentrated on these with \textit{ab…
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…
Complex molecules and mesoscopic structures are naturally described by general networks of elementary building blocks and tight-binding is one of the simplest quantum model suitable for studying the physical properties arising from the…
Empirical tight binding(ETB) methods are widely used in atomistic device simulations. Traditional ways of generating the ETB parameters rely on direct fitting to bulk experiments or theoretical electronic bands. However, ETB calculations…
First-principles electronic structure calculations have been very useful in understanding some of the properties of the new iron-based superconductors. Further explorations of the role of the individual atomic orbitals in explaining various…
We analyze and present applications of a recently proposed empirical tight-binding scheme for investigating the effects of alloy disorder on various electronic and optical properties of semiconductor alloys, such as the band gap variation,…
We present new atomistic models of amorphous silicon (a-Si) and hydrogenated amorphous silicon (a-Si:H) surfaces. The a-Si model included 4096 atoms and was obtained using local orbital density functional theory. By analyzing a slab model…
A formalism based on the complex-scaling method is presented to solve the few particle scattering problem in configuration space using bound state techniques with trivial boundary conditions. Several applications to A=3,4 systems are…
The ideas of the linear combination of atomic orbitals (LCAO) method, well known from the study of electrons, is extended to the classical wave case. The Mie resonances of the isolated scatterer in the classical wave case, are analogous to…
One of the most used approaches in simulating materials is the tight-binding approximation. When using this method in a material simulation, it is necessary to compute the eigenvalues and eigenvectors of the Hamiltonian describing the…
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…
A remarkable discovery in recent years is that there exist various kinds of topological insulators and superconductors characterized by a periodic table according to the system symmetry and dimensionality. To physically realize these…
The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as…
The structural features of the interface between the cystalline and amorphous phases of Si solid are studied in simulations based on a combination of empirical interatomic potentials and a nonorthogonal tight-binding model. The…
Parameterized tight-binding models fit to first principles calculations can provide an efficient and accurate quantum mechanical method for predicting properties of molecules and solids. However, well-tested parameter sets are generally…