Related papers: Choosing Tight-Binding Models for Accurate Optoele…
We present a general approach for the numerical calculation of the effective dielectric tensor of metamaterials and show that our formalism can be used to study metamaterials beyond the long wavelength limit. We consider a system composed…
Realistic thermoelectric modeling and simulation tools are needed to explain the experiments and for device design. In this paper, we present a simple computational technique to make use of rigorous band structure calculations in…
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…
We present a method which computes many-electron energies and eigenfunctions by a full configuration interaction which uses a basis of atomistic tight-binding wave functions. This approach captures electron correlation as well as atomistic…
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,…
Understanding the interatomic bonding and electronic properties of two-dimensional (2D) materials is crucial for preparing high-performance 2D semiconductor materials. We have calculated the band structure, electronic properties, and…
We describe a versatile mechanism that provides tight-binding models with an enriched, topologically nontrivial bandstructure. The mechanism is algebraic in nature, and leads to tight-binding models that can be interpreted as a non-trivial…
A novel approach to investigate the electron transport of cis- and trans-polyacetylene chains in the single-electron approximation is presented by using microwave emulation measurements and tight-binding calculations. In the emulation we…
We explore band structures of one-dimensional open systems described by periodic non-Hermitian operators, based on continuum models and tight-binding models. We show that imaginary scalar potentials do not open band gaps but instead lead to…
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…
A quantitative understanding of how cells interact with their extracellular matrix via molecular bonds is fundamental for many important processes in cell biology and engineering. In these interactions, the deformability of cells and matrix…
We derive electronic tight-binding Hamiltonians for strained graphene, hexagonal boron nitride and transition metal dichalcogenides based on Wannier transformation of {\it ab initio} density functional theory calculations. Our microscopic…
We present a density functional theory parametrized hybrid k$\cdot$p tight binding model for electronic properties of atomically thin films of transition-metal dichalcogenides, 2H-$MX_2$ ($M$=Mo, W; $X$=S, Se). We use this model to analyze…
An algebraic geometry method is used to calculate the moments of the electron density of states as a function of the energy for lattices in the tight binding approximation. Interpreting the moments as the Mellin transform of the density…
We introduce the first multiorbital effective tight-binding model to describe the effect of electron-electron interactions in this system. Upon fixing all the effective hopping parameters in the normal state against an ab initio band…
A new method for calculating the total energy of Si systems is presented. The method is based on the effective-medium theory concept of a reference system. Instead of calculating the energy of an atom in the system of interest a reference…
We use maximally localized Wannier functions to construct tight-binding (TB) parameterizations for the e_g bands of LaMnO_3 based on first principles electronic structure calculations. We compare two different ways to represent the relevant…
We present PYATB, a Python package designed for computing band structures and related properties of materials using the ab initio tight-binding Hamiltonian. The Hamiltonian is directly obtained after conducting self-consistent calculations…
We analyze and present applications of a recently proposed empirical tight-binding scheme for investigating the effects of alloy disorder on various electronic and optical properties of semiconductor alloys, such as the band gap variation,…
Hybrid density functional calculation is indispensable to accurate description of electronic structure, whereas the formidable computational cost restricts its broad application. Here we develop a deep equivariant neural network method…