Related papers: Modifications and Extensions to Harrison's Tight-B…
We present a tight-binding parametrization for penta-graphene that correctly describes its electronic band structure and linear optical response. The set of parameters is validated by comparing to ab-initio density functional theory…
Multiple gaps in the tight-binding band of a pentagonal lattice are found. Unlike the Cairo pentagonal lattice this lattice is made of irregular pentagons with arms of different lengths. The tight-binding Hamiltonian is exactly solved to…
Based on a successful description of II-VI ternary alloys, which introduces an empirical bowing parameter to the widely used virtual crystal approximation, we set up a tight-binding Hamiltonian to describe the Zn_{1-y}Cd_ySe_{1-x}Te_x and…
As semiconductor technologies continue to scale down to the nanoscale, the efficient prediction of material properties becomes increasingly critical. The tight-binding (TB) method is a widely used semi-empirical approach that offers a…
We obtain parameters for non-orthogonal and orthogonal TB models from two-atomic molecules for all combinations of elements of period 1 to 6 and group 3 to 18 of the periodic table. The TB bond parameters for 1711 homoatomic and…
We analyze a description of twisted graphene bilayers, that incorporates deformation of the layers due to the nature modern interlayer potentials, and a modification of the hopping parameters between layers in the light of the classic…
This paper advocates for an innovative approach designed for estimating optoelectronic properties of quantum structures utilizing Tight-Binding (TB) theory. Predicated on the comparative analysis between estimated and actual properties, the…
Tight-binding models provide great insight and are a low-cost alternative to \emph{ab initio} methods for calculation of a material's electronic structure. These models are used to calculate optical responses, including nonlinear optical…
We review the electronic properties of bilayer graphene, beginning with a description of the tight-binding model of bilayer graphene and the derivation of the effective Hamiltonian describing massive chiral quasiparticles in two parabolic…
We consider a Bose-Hubbard model with an arbitrary hopping term and provide the boundary of the insulating phase thereof in terms of third-order strong coupling perturbative expansions for the ground state energy. In the general case two…
Hamiltonian models based on a localized basis set are widely used in condensed matter physics, as, for example, for the calculation of electronic structures or transport properties. The presence of a weak and homogeneous magnetic field can…
We developed a method which performs the coupled adiabatic spin and lattice dynamics based on the tight-binding electronic structure model, where the intrinsic magnetic field and ionic forces are calculated from the converged…
Several puzzling aspects of interplay of the experimental lattice distortion and the the magnetic properties of four narrow $t_{2g}$-band perovskite oxides (YTiO$_3$, LaTiO$_3$, YVO$_3$, and LaVO$_3$) are clarified using results of…
The theory of correlated electron systems is formulated in a form which allows to use as a reference point an ab initio band structure theory (AIBST). The theory is constructed in two steps. As a first step the total Hamiltonian is…
The past years have witnessed impressive advances in electronic structure calculation, especially in the complexity and size of the systems studied, as well as in computation time. Linear scaling methods based on empirical tight-binding…
We report the appearance of nontrivial topological phases in a tight-binding model on the stuffed honeycomb lattice. The model contains nearest neighbor and next nearest neighbor hopping terms coupled with an additional phase depending on…
The band structures describing non-interacting particles in one-dimensional superlattices of arbitrary periodicity are obtained by an analytical diagonalization of the Hamiltonian without adopting the popular tight-binding approximation.…
The title material has a quasi-one-dimensional electronic structure and is of considerable interest because it has a metallic phase with properties different from a simple Fermi liquid, a poorly understood "insulating" phase, and a…
We study the tight-binding dispersion of the recently discovered superconductor K2Cr3As3, obtained from Wannier projection of Density Functional Theory (DFT) results. In order to establish quantitatively the actual degree of quasi-one…
The model of a strongly correlated system in which periodically spaced Anderson-Hubbard centers are introduced into narrow-band metal is considered. Besides the interactions between localized magnetic moments and strong on-site Coulomb…