Related papers: Tight Binding Parametrization of Few-layer Black P…
Flat-band (FB) materials have emerged as promising platforms for exploring exotic quantum phases. While numerous candidates have recently been identified through spectroscopic techniques such as angle-resolved photoemission spectroscopy,…
An empirical $s_cp^3_a$ tight-binding (TB) model is applied to the investigation of electronic states in semiconductor quantum dots. A basis set of three $p$-orbitals at the anions and one $s$-orbital at the cations is chosen. Matrix…
In this study, we perform a strong-coupling expansion up to third order of the hopping parameter $t$ for the spin-1 Bose--Hubbard model with antiferromagnetic interaction. As expected from previous studies, the Mott insulator phase is…
The various thermodynamic functions dependence on degree of energy band occupation and temperature was studied. The one-band tight binding approximation for the electron energy spectrum was used. The Fermi energy, density of states,…
A novel mathematical model for fiber-reinforced materials is proposed. It is based on a 1-dimensional beam model for the thin fiber structures, a flexible and general 3-dimensional elasticity model for the matrix and an overlapping domain…
We present a general and useful method to predict the existence, frequency, and spatial properties of gap states in photonic (and other) structures with a gapped spectrum. This method is established using the scattering approach. It offers…
We present ground state calculations for low-density Fermi gases described by two model interactions, an attractive square-well potential and a Lennard-Jones potential, of varying strength. We use the optimized Fermi-Hypernetted Chain…
We perform a first principles band calculation for quasi-two-dimensional organic superconductors $\beta$-(BDA-TTP)$_{2}$I$_{3}$ and $\beta$-(BDA-TTP)$_{2}$SbF$_{6}$. The first principles band structures between the I$_{3}$ and SbF$_{6}$…
A full-zone 30-band $k$$\cdot$$p$ model is developed as an efficient and reliable tool to compute electronic band structure in Ge$_{1-x}$Sn$_{x}$ alloy. The model was first used to reproduce the electronic band structures in Ge and…
The density of states, even for a perfectly ordered tight-binding model, can exhibit a tail-like feature at the top of the band, provided the hopping integral falls off in space slowly enough. We apply the coherent potential approximation…
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…
Half-Heuslers, an emerging thermoelectric material group, has complex bandstructures with multiple bands that can be aligned through band engineering approaches, giving us an opportunity to improve their power factor. In this work, going…
Text-to-optimization requires two separable capabilities: modeling -- choosing the right optimization structure -- and binding -- grounding every coefficient, index, and parameter in the concrete problem data. We study this via…
We study a thermo-poroelasticity model which describes the interaction between the deformation of an elastic porous material and fluid flow under non-isothermal conditions. The model involves several parameters that can vary significantly…
We theoretically present an economical and convenient way to study ground-state properties of a strongly interacting superfluid Fermi gas. Our strategy is that complicated strong-coupling calculations are used only to evaluate quantum…
A simulated annealing (SA) approach is employed in the determination of different tight binding (TB) sets of parameters for the nitride semiconductors AlN, GaN and InN, as well their limitations and potentialities are also discussed. Two…
We study superconductivity in the Hubbard model on various quasi-one-dimensional lattices with coexisting wide and narrow bands originating from multiple sites within a unit cell, where each site corresponds to a single orbital. The systems…
Using density functional theory, we determine parameters of tight-binding Hamiltonians for a variety of Fabre charge transfer salts, focusing in particular on the effects of temperature and pressure. Besides relying on previously published…
Density Functional Tight-Binding (DFTB), an approximative approach derived from Density Functional Theory (DFT), has the potential to pave the way for simulations of large periodic or non-periodic systems. We have specifically tailored DFTB…
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…