Related papers: Choosing Tight-Binding Models for Accurate Optoele…
In this first of three articles on the optical absorption of electrons in half-filled Peierls-distorted chains we present analytical results for non-interacting tight-binding electrons. We carefully derive explicit expressions for the…
We discuss how to construct a tight binding model Hamiltonan for the simplest possible solid, composed of hydrogen-like atoms. A single orbital per atom is not sufficient because the on-site electron-electron repulsion mixes in higher…
In the emerging world of twisted bilayer structures, the possible configurations are limitless, which enables for a rich landscape of electronic properties. In this paper, we focus on twisted bilayer transition metal dichalcogenides (TMDCs)…
Theoretical quest of flat-band tight-binding models usually relies on lattice structures on which electrons reside. Typical examples of candidate lattice structures include the Lieb-type lattices and the line graphs. Meanwhile, there can be…
We report on microscopic tight-binding modeling of surface states in Bi$_2$Se$_3$ three-dimensional topological insulator, based on a sp$^3$ Slater-Koster Hamiltonian, with parameters calculated from density functional theory. The effect of…
We introduce and classify nonequivalent commensurate stackings for bilayer dice or $\mathcal{T}_3$ lattice. For each of the four stackings with vertical alignment of sites in two layers, a tight-binding model and an effective 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…
Moir\'e patterns are known to confine electronic states in transition metal dichalcogenide bilayers, thus generalizing the notion of magic angles discovered in twisted bilayer graphene to semiconductors. Here, we present a revised…
Correlations derived through single-particle approximations of the many-body problem frequently result in erroneously inflated or diminished physical properties. In the context of transition metals, the impact of correlations can be…
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…
We introduce BinPo, an open-source Python code to compute electronic properties of two-dimensional electron systems. Its usage is focused on the ABO$_3$ perovskite structure based systems, such as SrTiO$_3$ and KTaO$_3$, because of their…
In this second of three articles on the optical absorption of electrons in a half-filled Peierls-distorted chain we present exact results for strongly correlated tight-binding electrons. In the limit of a strong on-site interaction $U$ we…
We describe how we have used tight binding calculations as a quick, efficient tool to search for possible structures of Bi nanolines on Si(001). After identifying promising candidate structures, we have concentrated on these with \textit{ab…
Traditional approaches to optical matter often involve complex illumination fields with costly and unstable setups, requiring strong gradient forces, high-intensity laser spots that could harm samples, and substrate support. For binding,…
Topological flat bands at the Fermi level offer a promising platform to study a variety of intriguing correlated phase of matter. Here we present band engineering in the twisted orbital-active bilayers with spin-orbit coupling. The symmetry…
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…
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.…
First-principles calculations were performed to investigate the electronic structure of two-dimensional (2-D) Ge, Sn, and Pb without and with the presence of an external electric field in combination with spin-orbit coupling. Tight-binding…
The ballistic performance of electron transport in nanowire transistors is examined using a 10 orbital sp3d5s* atomistic tight-binding model for the description of the electronic structure, and the top-of-the-barrier semiclassical ballistic…
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…