Related papers: Tight-Binding Models for Lone Pair, Heteroanionic …
Density functional theory is used to study binary colloidal fluids consisting of hard spheres and thin platelets in their bulk and near a planar hard wall. This system exhibits liquid-liquid coexistence of a phase that is rich in spheres…
The recent discovery of high-$T_{c}$ superconductivity in bilayer nickelate La$_{3}$Ni$_{2}$O$_{7}$ under high pressure has stimulated great interest concerning its pairing mechanism. We argue that the weak coupling model from the almost…
Harrison's tight-binding theory provides an excellent qualitative description of the electronic structure of the elements across the periodic table. However, the resulting band structures are in significant disagreement with those found by…
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…
Moir\'e superlattices in two-dimensional (2D) materials exhibit rich quantum phenomena, but ab initio modelling of these systems remains computationally prohibitive. Existing machine learning methods for accelerating density-functional…
We carry out both the tight-binding model and the $ab\ initio$ to study the layered silicene, the spin, valley, sublattice degrees of freedom are taken into consider and the effects of electric field, magnetic field, and even the light in…
We report on a theoretical derivation of the electronic dielectric response of semiconductor nanocrystals using a tight-binding framework. Extending to the nanoscale the Hanke and Sham approach [Phys. Rev. B 12, 4501 (1975)] developed for…
We present an analytical model which permits the calculation of effective material parameters for planar metamaterials consisting of arbitrary unit cells (metaatoms) formed by a set of straight wire sections of potentially different shape.…
Common models describing magnetotransport properties of periodically modulated two--dimensional systems often either directly start from a semiclassical approach or give results well conceivable within the semiclassical framework. Recently,…
The moir\'e superlattice of misaligned atomic bilayers paves the way for designing a new class of materials with wide tunability. In this work, we propose a photonic analog of the moir\'e superlattice based on dielectric resonator…
Understanding the emergent electronic structure in twisted atomically thin layers has led to the exciting field of twistronics. However, practical applications of such systems are challenging since the specific angular correlations between…
The exploration of quantum phenomena in complex materials such as moir\'e superlattices is limited by the O(N^3) scaling of conventional electronic structure methods. Here we introduce a high-performance tight-binding framework that reduces…
Exactly solvable models are interesting for science and education, since they help in scientific search and in understanding of phenomena. Some exact solutions for simple quantum-mechanical models are considered. The models include two…
The H\"uckel Hamiltonian is an incredibly simple tight-binding model famed for its ability to capture qualitative physics phenomena arising from electron interactions in molecules and materials. Part of its simplicity arises from using only…
We show that the formation of the wetting layer and the experimentally observed continuous shift of the H2O-OH balance towards molecular water at increasing coverage on a TiO2(110) surface can be rationalized on a molecular level. The…
The goal of this paper is to relate the capacitance matrix formalism to the tight-binding approximation. By doing so, we open the way to the use of mathematical techniques and tools from condensed matter theory in the mathematical and…
Strong light-matter coupling is a quantum process in which light and matter are coupled together, generating hybridized states. This is similar to the notion of molecular hybridization, but one of the components is light. Here, we utilized…
Two-dimensional (2D) bilayers, twisted to particular angles to display electronic flat bands, are being extensively explored for physics of strongly correlated 2D systems. However, the similar rich physics of one-dimensional (1D) strongly…
Van der Waals heterostructures are promising for adding new functionalities to two-dimensional materials. In this study, we focus on single photon emitters hosted in one layer and adjacent to other insulating two-dimensional material.…
Functionalized TiO2 nanoparticles with intense fluorescent dyes is a promising tool for several technological applications ranging from photochemistry, photocatalysis, photovoltaics, photodynamic therapy or bioimaging. Here, we present the…