Related papers: Tight-Binding Models for Lone Pair, Heteroanionic …
Recent theoretical and experimental studies suggest that van der Waals heterostructures with n- and p-doped bilayers of transition metal dichalcogenides are promising facilitators of exciton superfluidity. Exciton superfluidity in such…
Silicon-oxygen compounds are among the most important ones in the natural sciences, occurring as building blocks in minerals and being used in semiconductors and catalysis. Beyond the well known silicon dioxide, there are phases with…
We develop a general theory for twisted bilayer photonic crystals that takes into account both far-field response and near-field coupling. The theory is based on the framework of a generalized Rayleigh-Schr\"odinger perturbation theory for…
In this study, we present an effective tight-binding model for an accurate description of the lowest energy quadruplet of conduction band in a ferromagnetic CrX$_3$ monolayer, tuned to the complementary \textit{ab initio} density functional…
Motivated by the observation of topological states in AB-stacked MoTe$_2$/WSe$_2$, we construct the symmetry-adapted Wannier states and tight-binding model for the quantum spin Hall bands in this system. Our construction is based on the…
Moire superlattices are twisted bilayer materials, in which the tunable interlayer quantum confinement offers access to new physics and novel device functionalities. Previously, moire superlattices were built exclusively using materials…
The elastic properties of a material with spherical voids of equal volume are analysed using a new model, with particular attention paid to the hexagonal close-packed and the face-centred cubic arrangement of voids. Void fractions well…
We present a rigorous photonic mode model to describe the strong coupling between a monolayer of $\rm MoSe_2$ and a single gold nanoparticle. The onset of strong coupling is quantified by computing the three-dimensional hybrid quasinormal…
We have performed Linearized Augmented Plane Wave (LAPW) calculations for five crystal structures (alpha, dhcp, sc, fcc, bcc) of Boron which we then fitted to a non-orthogonal tight-binding model following the Naval Research Laboratory…
Ultraflat bands have already been detected in twisted bilayer graphene and twisted bilayer transition-metal dichalcogenides, which provide a platform to investigate strong correlations. In this paper, the electronic properties of twisted…
Moire patterns in van der Waals bilayer materials complicate the analysis of atomic-resolution images, hindering the atomic-scale insight typically attainable with scanning transmission electron microscopy. Here, we report a method to…
Transition metal oxides have been one of the central objects in the studies of electron correlation effects because of their rich variety of physical properties mainly depending on the transition metal element. On the other hand, exploiting…
Tight-binding (TB) molecular dynamics (MD) has emerged as a powerful method for investigating the atomic-scale structure of materials --- in particular the interplay between structural and electronic properties --- bridging the gap between…
We show that Multiple Weyl and double Weyl points arise in a chiral elastic system through stacking many two-dimensional honeycomb mechanical structures. On the distinct kz plane, the band structures calculated from tight-binding model…
Moir\'e patterns made of two-dimensional (2D) materials represent highly tunable electronic Hamiltonians, allowing a wide range of quantum phases to emerge in a single material. Current modeling techniques for moir\'e electrons requires…
A deep learning model is employed to address the challenging problem of V2O5 nanoparticle segmentation and the correlation between the chemical composition and the geometrical features of lithiated V2O5 nanoparticles as an exemplar of a…
Photoelasticity is employed to investigate the stress state near stiff rectangular and rhombohedral inclusions embedded in a 'soft' elastic plate. Results show that the singular stress field predicted by the linear elastic solution for the…
The effective tight-binding model with compensated ferrimagnetic inverse-Heusler lattice Ti$_{2}$MnAl, candidate material of magnetic Weyl semimetal, is proposed. The energy spectrum near the Fermi level, the configurations of the Weyl…
Using the atomistic tight-binding method in combination with symmetry analysis and extended effective mass theory we derive a phenomenological model for the fine structure of the ground electron and hole states in $[111]$-grown PbX, X=S,Se…
We present a general formula for the tight-binding representation of momentum matrix elements needed for calculating the conductivity based on the Kubo-Greenwood formula using atomic orbitals, which are in general not orthogonal to other…