Related papers: Tight Binding Parametrization of Few-layer Black P…
As a second part of a previous paper, here the calculated electronic band structure of ideal Pt(100) and Pt(110) surfaces, studied using density functional theory and the empirical tight-binding method, is presented. A detailed discussion…
In this paper, we follow a Bootstrap-like approach to determine the most restricted form the finiteness constraint $\mathcal{F}(q,g,h,\kappa)$, which relates the four parameters of $\mathcal{N}=1$ Leigh-Strassler (LS) deformed models, by…
Flat band (FB) systems provide ideal playgrounds for studying correlation physics, whereas multi-orbital characteristics in real materials are distinguished from most simple FB models. Here, we propose a systematic and versatile framework…
The tight binding model is a minimalistic electronic structure model for predicting properties of materials and molecules. For insulators at zero Fermi-temperature we show that the potential energy surface of this model can be decomposed…
The halide perovskites have truly emerged as efficient optoelectronic materials and show the promise of exhibiting nontrivial topological phases. Since the bandgap is the deterministic factor for these quantum phases, here we present a…
Bridging the gap between first principles methods and empirical schemes, the density functional based tight-binding method (DFTB) has become a versatile tool in predictive atomistic simulations over the past years. One of the major…
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…
Phosphorene, a single layer of black phosphorus, is a direct-band gap two-dimensional semiconductor with promising charge and spin transport properties. The electronic band structure of phosphorene is strongly affected by the structural…
Utilizing a combination of low-temperature scanning tunneling microscopy/spectroscopy (STM/STS) and electronic structure calculations, we characterize the structural and electronic properties of single atomic vacancies within several…
We present a computationally efficient transferable single-band tight-binding model (SBTB) for spin polarized transport in heterostructures with an effort to capture the band structure effects. As an example, we apply it to study transport…
In this work we present a tight-binding model that allows to describe with a minimal amount of parameters the band structure of exciton-polariton lattices. This model based on $s$ and $p$ non-orthogonal photonic orbitals faithfully…
We explore the oxidation of a single layer of black phosphorous using ab initio density functional theory calculation. We search for the equilibrium structures of phosphorene oxides, PO$_x$ with various oxygen concentrations $x$…
We introduce an effective tight-binding model to discuss penta-graphene and present an analytical solution. This model only involves the $\pi$-orbitals of the sp$^2$-hybridized carbon atoms and reproduces the two highest valence bands. By…
We study the electronic and optical properties of strained single-layer SnC in the density functional theory (DFT) and tight-binding models. We extract the hopping parameters tight-binding Hamiltonian for monolayer SnC by considering the…
We have calculated the photonic band structures of metallic inverse opals and of periodic linear chains of spherical pores in a metallic host, below a plasma frequency $\omega_{\text{p}}$. In both cases, we use a tight-binding…
Cooper's original one pair problem in continuum is revisited here corresponding to a lattice of tight binding nature, with an aim to investigate superconductivity in low dimensional systems. An electronic type of boson mediated attraction…
Large neural networks achieve state-of-the-art performance on many tasks, yet their sheer size hinders deployment on resource-constrained devices. Among existing compression approaches, cross-layer parameter sharing remains relatively…
The Hubbard model, which augments independent-electron band theory with a single parameter to describe electron-electron correlations, is widely regarded to be the `standard model' of condensed matter physics. The model has been remarkably…
Modeling the interaction between proteins and ligands and accurately predicting their binding structures is a critical yet challenging task in drug discovery. Recent advancements in deep learning have shown promise in addressing this…
We have studied boron nitride monolayer and bilayer band structures. For bilayers, the ground state energies of the different five stackings are computed using DFT in order to determine the most stable configuration. Also, the interlayer…