Related papers: Tight-Binding Models for Lone Pair, Heteroanionic …
We derive electronic structure models for weakly interacting bilayers such as graphene-graphene and graphene-hexagonal boron nitride, based on density functional theory calculations followed by Wannier transformation of electronic states.…
As potential progenitors of several exotic phenomena including gravitational wave sources, magnetic stars, and Be stars, close massive binary systems probe a crucial area of the parameter space in massive star evolution. Despite the…
The development of material acceleration platforms in battery research requires integrating complementary techniques and correlating heterogeneous experimental datasets. Here, this challenge is tackled in a large-scale multimodal program…
The solution to the long standing problem of the cohesion of organic chain compounds is proposed. We consider the tight-binding dielectric matrix with two electronic bands per chain, determine the corresponding hybridized collective modes,…
High-Tc superconductivity with possible $T_{c}\approx 80K$ has been reported in the single crystal of $\text{La}_{3}\text{Ni}_{2}\text{O}_{7}$ under high pressure. Based on the electronic structure given from the density functional theory…
Twistronics has received much attention as a new method to manipulate the properties of 2D van der Waals structures by introducing moir\'e patterns through a relative rotation between two layers. Here we begin a theoretical exploration of…
Strong coupling exhibits unique ability to preserve quantum sates between light and matter, which is essential for the development of quantum information technology. To explore the physical mechanism behind this phenomenon, we employ the…
We describe a self consistent magnetic tight-binding theory based in an expansion of the Hohenberg-Kohn density functional to second order, about a non spin polarised reference density. We show how a first order expansion about a density…
A procedure to obtain single-electron wavefunctions within the tight-binding formalism is proposed. It is based on linear combinations of Slater-type orbitals whose screening coefficients are extracted from the optical matrix elements of…
Classical coupled harmonic oscillator models are capable of describing the optical and infrared response of nanophotonic systems where a cavity photon couples to dipolar matter excitations. The distinct forms of coupling adopted in these…
Dielectric structures can support low-absorption optical modes, which are attractive for engineering light-matter interactions with excitonic resonances in two-dimensional (2D) materials. However, the coupling strength is often limited by…
The valence flat bands in transition metal dichalcogenide (TMD) heterobilayers are shown to exhibit strong intralayer spin-orbit coupling. This is reflected in a simple tight-binding model with spin-dependent complex hoppings based on the…
Unlike bilayers or a few layers thick materials, heterostructures are designer materials formed by assembling different monolayers in any desired sequence. As a result, while multilayer materials come with their intrinsic properties,…
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…
We review the electronic properties of bilayer graphene, beginning with a description of the tight-binding model of bilayer graphene and the derivation of the effective Hamiltonian describing massive chiral quasiparticles in two parabolic…
Bidimensional materials are ideally viewed as having no thickness, as their name suggests. Their optical response have been previously modelled by a purely bidimensional surface current or by a very thin film with some contradictory…
Computational screening in heterogeneous catalysis relies increasingly on machine learning models for predicting key input parameters due to the high cost of computing these directly using first-principles methods. This becomes especially…
We develop a model for predicting fine- and hyperfine intensities in the direct photoionization of molecules based on the separability of electron and nuclear spin states from vibrational-electronic states. Using spherical tensor algebra,…
Monolayer transition metal dichalcogenides $MX_2$ ($M$ = Mo,W and $X$ = Te, Se, S) in 1T' structure were predicted to be quantum spin Hall insulators based on first-principles calculations, which were quickly confirmed by multiple…
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…