Related papers: Choosing Tight-Binding Models for Accurate Optoele…
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…
In typical flat-band models, defined as nearest-neighbor tight-binding models, flat bands are usually pinned to the special energies, such as top or bottom of dispersive bands, or band-crossing points. In this paper, we propose a simple…
We provide a tight-binding model parametrization for black phosphorus (BP) with an arbitrary number of layers. The model is derived from partially self-consistent $GW_0$ approach, where the screened Coulomb interaction $W_0$ is calculated…
We propose to adapt the confined pseudo-atomic orbitals underpinning the precalculated Slater-Koster (SK) interaction tables in Density Functional Tight Binding (DFTB) to local atomic environments. We demonstrate significant improvement in…
The two-dimensional electron gas formed at interfaces between SrTiO$_3$ and other materials has attracted much attention since extremely efficient spin-to-charge current conversion has been recently observed at these interfaces. This has…
The electronic structure is found to be understandable in terms of free-atom term values and universal interorbital coupling parameters, since self-consistent tight-binding calculations indicate that Coulomb shifts of the d-state energies…
An efficient method to compute magnetic exchange interactions in systems with strong correlations is introduced. It is based on a magnetic force theorem which evaluates linear response due to rotations of magnetic moments and uses a novel…
Materials with optimized band gap are needed in many specialized applications. In this work, we demonstrate that Hellmann-Feynman forces associated with the gap states can be used to find atomic coordinates with a desired electronic density…
Based on ab initio software packages using nonorthogonal localized orbitals, we develop a general scheme of calculating response functions. We test the performance of this method by calculating nonlinear optical responses of materials, like…
Band structure of inorganic lead halide perovskites is substantially different from the band structure of group IV, III-V and II-VI semiconductors. However, the standard empirical tight-binding model with sp3d5s* basis gives nearly perfect…
One- and two-dimensional bilayer systems are examples of ultra-tunable quantum materials that are considered as the basis for the new generation of electronic and photonic devices. Here we develop a general theory of the electron band…
Accurate modeling of electronic properties of nanostructures is a challenging theoretical problem. Methods making use of continuous media approximation, such as k.p, sometimes struggle to reproduce results obtained with more accurate…
We investigate the excitonic spectrum of MoS$_2$ monolayers and calculate its optical absorption properties over a wide range of energies. Our approach takes into account the anomalous screening in two dimensions and the presence of a…
Based on the previously reported tight-binding model fitted to the LDA+U band calculation, optical conductivity of the prototypical Kondo insulator YbB$_{12}$ is calculated theoretically. Many-body effects are taken into account by the…
We extend a tight-binding method to include the effects of spin-orbit coupling, and apply it to the study of the electronic properties of the actinide elements Th, U, and Pu. These tight-binding parameters are determined for the fcc crystal…
The Empirical Tight Binding(ETB) method is widely used in atomistic device simulations. The reliability of such simulations depends very strongly on the choice of basis sets and the ETB parameters. The traditional way of obtaining the ETB…
A tight-binding model is fit to first-principles calculations for copper that include structures distorted according to elastic constants and high-symmetry phonon modes. With the resulting model the first-principles-based phonon dispersion…
By performing \emph{ab initio} calculations for one- to four-layer black phosphorus within the $GW$ approximation, we obtain a significant difference in the band gap ($\sim$1.5 eV), which is in line with recent experimental data. The…
We study theoretically ultracold collisions in quasi one-dimensional optical traps for bosonic and fermionic reactive molecules in the presence of a periodic potential along the trap axis. Elastic, reactive, and umklapp processes due to…
We present optimized tight-binding models with atomic orbitals to improve \textit{ab initio} tight-binding models constructed by truncating full density functional theory (DFT) Hamiltonian based on localized orbitals. Retaining qualitative…