Related papers: Tight-Binding Models for Lone Pair, Heteroanionic …
We demonstrate that variations in molecular chemisorption energy on different metals, different surface terminations, and different strain conditions can be accounted for by orbital-specific changes in the substrate electronic structure.…
Rare-earth metal oxyhydride compositions are currently attracting increasing attention to develop materials with unusual optical responses. Herein, using computer simulations of the electronic and optical properties, the optical responses…
We have theoretically studied the G-center in bulk silicon material using the empirical tight-binding model for calculations of unfolded band structures with configuration interaction correction for the exciton at $\Gamma$ point of the…
Strong light-matter interactions facilitate not only emerging applications in quantum and non-linear optics but also modifications of materials properties. In particular the latter possibility has spurred the development of advanced…
The electronic properties of single-layer antimony are studied by a combination of first-principles and tight-binding methods. The band structure obtained from relativistic density functional theory is used to derive an analytic…
Photonic resonances are a powerful tool for controlling light-matter interactions. However, unlocking many of the most scientifically intriguing and technologically promising phenomena requires entering the strong coupling regime, where…
Motivated by the observation of polarization superlattices in twisted multilayers of hexagonal boron nitride ($h$-BN), we address the possibility of using these heterostructures for tailoring the properties of multilayer graphene by means…
We have used a density-functional-based tight-binding method in order to create structural models of the canonical chalcogenide glass, amorphous (a-)As$_2$S$_3$. The models range from one containing defects that are both chemical (homopolar…
We provide a comprehensive analysis of the prominent tight-binding (TB) models for transition metal dichalcogenides (TMDs) available in the literature. We inspect the construction of these TB models, discuss their parameterization used and…
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…
We analyze the problem of determining the electronic ground state within O(N) schemes, focusing on methods in which the total energy is minimized with respect to the density matrix. We note that in such methods a crucially important…
Understanding the spatial arrangements of atom-centered coordination octahedra is crucial for relating structures to properties for many materials families. Traditional case-by-case inspection becomes a prohibitive task for discovering…
We address a simple but fundamental issue arising in the study of graphene, as well as of other systems that have a crystalline structure with more than one atom per unit cell. For these systems, the choice of the tight-binding basis is not…
This contribution discusses challenges in the modeling of formation of the warm dense matter (WDM) state in solids exposed to femtosecond X-ray free-electron laser pulses. It is based upon our previously reported code XTANT (X-ray-induced…
We report an interpretation method for deep learning models that allows us to handle high-dimensional spectral data in materials science. The proposed method uses feature extraction and clustering analysis to categorize materials into…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
Precipitation of fine particles into the base material of a metal is a potent strengthening mechanism. This is numerically analyzed within a continuum framework based on a higher order strain gradient plasticity theory and by use of an…
Modeling the atomic structure of amorphous materials has long been a critical challenge in materials science. Recent advances in monolayer amorphous materials enable direct observation of their atomic structures, paving the way for a better…
We investigate the effect of orbital overlap on optical matrix elements in empirical tight-binding models. Empirical tight-binding models assume an orthogonal basis of (atomiclike) states and a diagonal coordinate operator which neglects…
The physics of one dimensional optical superlattices with resonant $s$-$p$ orbitals is reexamined in the language of appropriate Wannier functions. It is shown that details of the tight binding model realized in different optical potentials…