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Moir\'e superlattices have emerged as a versatile platform for exploring a wide range of ex- otic quantum phenomena. Unlike angstrom-scale materials, the moir\'e length-scale system contains a large number of atoms, and its electronic…
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…
As semiconductor technologies continue to scale down to the nanoscale, the efficient prediction of material properties becomes increasingly critical. The tight-binding (TB) method is a widely used semi-empirical approach that offers a…
The linear combination of atomic orbitals (LCAO) is a standard method for studying solids and molecules, it is also known as the tight$-$binding (TB) method. In most of the implementations only the basis set and the coupling constants are…
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…
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…
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…
Finite-temperature calculations are relevant for rationalizing material properties yet they are computationally expensive because large system sizes or long simulation times are typically required. Circumventing the need for performing many…
The high computational cost of ab-initio methods limits their application in predicting electronic properties at the device scale. Therefore, an efficient method is needed to map the atomic structure to the electronic structure quickly.…
We present PYATB, a Python package designed for computing band structures and related properties of materials using the ab initio tight-binding Hamiltonian. The Hamiltonian is directly obtained after conducting self-consistent calculations…
We present a tight-binding parametrization for penta-graphene that correctly describes its electronic band structure and linear optical response. The set of parameters is validated by comparing to ab-initio density functional theory…
A simulated annealing (SA) approach is employed in the determination of different tight binding (TB) sets of parameters for the nitride semiconductors AlN, GaN and InN, as well their limitations and potentialities are also discussed. Two…
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…
We introduce a refined tight-binding (TB) model for Pt-based jacutingaite materials Pt$_{2}N$X$_{3}$, ($N$ = Zn, Cd, Hg; X = S, Se, Te), offering a detailed representation of the low-energy physics of its monolayers. This model incorporates…
Compared to first principles studies like DFT (physically accurate, computationally expensive), the TB approach allows the disentanglement of the region of interest, to wit the fermi level. This allows the creation of simplified, highly…
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…
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…
We present a novel "linear combination of atomic orbitals"-type of approximation, enabling accurate electronic structure calculations for systems of up to 20 or more electronically coupled quantum dots. Using realistic single quantum dot…
The past years have witnessed impressive advances in electronic structure calculation, especially in the complexity and size of the systems studied, as well as in computation time. Linear scaling methods based on empirical tight-binding…
Construction of hybrid atomic orbitals is proposed as the approximate common eigen states of finite first moment matrices. Their hybridization and orientation can be a-priori tunned as per their anticipated neighbourhood. Their Wannier…