Related papers: An Empirical Tight-Binding Model for Titanium Phas…
The Thomas-Fermi-Dirac (TFD) approximation and an sp3d5s* tight binding method were used to calculate the electronic properties of a delta-doped phosphorus layer in silicon. This self-consistent model improves on the computational…
The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered,…
At ambient pressure tin transforms from its ground-state semi-metal $\alpha$-Sn (diamond structure) phase to the compact metallic $\beta$-Sn phase at 13$^\circ$C (286K). There may be a further transition to the simple hexagonal $\gamma$-Sn…
Recently, the size-dependence of high-order harmonic generation (HHG) in quantum dots has been investigated experimentally. In particular, for longer driving wavelengths and QDs smaller than 3\,nm, HHG was strongly suppressed, however,…
We study the importance of interband effects on the orbital susceptibility of three bands $\alpha$-${\cal T}_3$ tight-binding models. The particularity of these models is that the coupling between the three energy bands (which is encoded in…
Twinning in crystalline materials plays an important role in many transformation and deformation processes, where underlying mechanisms can be strongly influenced by the structural, energetic and kinetic properties of associated twin…
Foundational Machine Learning Potentials can resolve the accuracy and transferability limitations of classical force fields. They enable microscopic insights into material behavior through Molecular Dynamics simulations, which can crucially…
We report on the electronic structure, density of states and transmission properties of the periodic one-dimensional Tight-Binding (TB) lattice with a single orbital per site and nearest-neighbor interactions, with a generic unit cell of…
The entanglement entropy and quantum fidelity in a hard-core-boson model with nearest- and next-nearest-neighbor interactions are studied numerically. By using exact diagonalization and the density matrix renormalization group, the effects…
Titanium and its alloys are technologically important materials that display a rich phase behaviour. In order to enable large-scale, realistic modelling of Ti and its alloys on the atomistic scale, Machine Learning Interatomic Potentials…
Transition metal (TM) oxides play an increasingly important role in technology today including applications such as catalysis, solar energy harvesting, and energy storage. In many of these applications, the details of their electronic…
The tight-binding (TB) model is a widely adopted approximation scheme for describing light propagation in waveguide arrays. Despite its success, its validity in $\mathcal{PT}$-symmetric systems characterized by strong longitudinal…
Binding energy of heavy atoms is estimated by means of the Thomas-Fermi model, giant dipole oscillation are highlighted and ionization is discussed.
We present a tight-binding calculation that, for the first time, accurately describes the structural, vibrational and elastic properties of amorphous silicon. We compute the interatomic force constants and find an unphysical feature of the…
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…
Donor-based quantum devices in silicon are attractive platforms for universal quantum computing and analog quantum simulations. The nearly-atomic precision in dopant placement promises great control over the quantum properties of these…
Studying optical properties of organic materials is important due to the rapid development of organic light-emitting diodes, solar cells, and photon detectors. Here for the first time we have performed tight-binding calculations for singlet…
A multiscale approach was adopted for the calculation of confined states in self-assembled semiconductor quantum dots (QDs). While results close to experimental data have been obtained with a combination of atomistic strain and…
In this work, transferable empirical tight binding parameters of strained group IV and III-V semiconductors are generated from ab-initio calculations. The empirical tight binding parameters show good transferability when applied to strained…
Cold atoms in optical lattices allow for accurate studies of many body dynamics. Rapid time-dependent modifications of optical lattice potentials may result in significant excitations in atomic systems. The dynamics in such a case is…