Related papers: A tight-binding model for MoS$_2$ monolayers

Heterostructures are ubiquitous in many optoelectronic devices and as photocatalysts. One of the key features of a heterojunction is the proper band alignment between the two materials. Estimation of the correct relative band positions with…

Although many prototype devices based on two-dimensional (2D) MoS2 have been fabricated and wafer scale growth of 2D MoS2 has been realized, the fundamental nature of 2D MoS2-metal contacts has not been well understood yet. We provide a…

The electronic structure of the molecular compound (TTM-TTP)I_3, which exhibits a peculiar intra-molecular charge ordering, has been studied using multi-configuration ab initio calculations. First we derive an effective Hubbard-type model…

One of the main characteristics of the new family of two-dimensional crystals of semiconducting transition metal dichalcogenides (TMD) is the strong spin-orbit interaction, which makes them very promising for future applications in…

Ultraflat bands in twisted bilayers of two-dimensional materials have potential to host strong correlations, including the Mott-insulating phase at half-filling of the band. Using first principles density functional theory calculations, we…

We use a combined ab-initio calculations and k.p theory based approach to derive a low-energy effective Hamiltonian for monolayer MoS2 at the K point of the Brillouin zone. It captures the features which are present in first-principles…

Two-dimensional (2D) materials exhibit a wide range of remarkable phenomena, many of which owe their existence to the relativistic spin-orbit coupling (SOC) effects. To understand and predict properties of materials containing heavy…

Monolayers (ML) of Group-6 transition-metal dichalcogenides (TMDs) are semiconducting two-dimensional materials with direct bandgap, showing promising applications in various fields of science and technology, such as nanoelectronics and…

We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…

An application of the tight binding approximation is presented for the description of electronic structure and interatomic force in magnetic iron, both pure and containing hydrogen impurities. We assess the simple canonical d-band…

We present calculations of the free energy, and hence the melting properties, of a simple tight-binding model for transition metals in the region of d-band filling near the middle of a d-series, the parameters of the model being designed to…

We present a comprehensive first-principles study of the electronic structure of 51 semiconducting monolayer transition metal dichalcogenides and -oxides in the 2H and 1T hexagonal phases. The quasiparticle (QP) band structures with…

When semiconducting transition metal dichalcogenides heterostructures are stacked the twist angle and lattice mismatch leads to a periodic moir\'e potential. As the angle between the layers changes, so do the electronic properties. As the…

The ideas of the linear combination of atomic orbitals (LCAO) method, well known from the study of electrons, is extended to the classical wave case. The Mie resonances of the isolated scatterer in the classical wave case, are analogous to…

Based on first-principles calculations, the materials properties (structural, electronic, vibrational, and optical properties) of out-of-plane heterostructures formed from the transiti on metal dichalcogenides, specifically MoS$_2$-WSe$_2$…

A tight-binding parametrization for silicon, optimized to correctly reproduce effective masses as well as the reciprocal space positions of the conduction-band minima, is presented. The reliability of the proposed parametrization is…

Many of the important phases observed in twisted transition metal dichalcogenide homobilayers are driven by short-range interactions, which should be captured by a local tight binding description since no Wannier obstruction exists for…

To have a fully ab initio description of the Moir\'e pattern in a transition metal dichalcogenide heterobilayer, we have carried out density functional theory calculations, taking accounts of both atomic registry in and the lattice…

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.…

We derive an effective quasiparticle tight-binding model which is able to describe with high accuracy the low-energy electronic structure of Sr2RuO4 obtained by means of low temperature angle resolved photoemission spectroscopy. Such…