Related papers: Tight-binding model: correction of the d-band appr…
We study the two-body problem of the ultracold fermionic alkaline-earth (like) atoms in the electronic $^1$S$_0$ state ($g$-state) and $^3$P$_0$ state ($e$-state), which are confined in a quasi-one-dimensional (quasi-1D) tube. In addition,…
We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…
A theoretical approach was developed for an exact numerical description of a pair of ultracold atoms interacting via a central potential that are trapped in a three-dimensional optical lattice. The coupling of center-of-mass and…
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…
Moir\'e superlattices have emerged as a versatile platform for exploring a wide range of ex- otic quantum phenomena. Unlike angstrom-scale materials, the moir\'e length-scale system contains a large number of atoms, and its electronic…
In the present paper we propose a doubly orbitally degenerate narrow-band model with correlated hopping. The peculiarity of the model is taking into account the matrix element of electron-electron interaction which describes intersite…
We consider the mapping of tight-binding electronic structure theory to a local spin Hamiltonian, based on the adiabatic approximation for spin degrees of freedom in itinerant-electron systems. Local spin Hamiltonians are introduced in…
Pseudopotentials, tight-binding models, and $k\cdot p$ theory have stood for many years as the standard techniques for computing electronic states in crystalline solids. Here we present the first new method in decades, which we call…
Recent advances in many-body physics have made it possible to study correlated electron systems at the two-particle level. In Dynamical Mean-Field theory, it has been shown that the metal-insulator phase diagram is closely related to the…
Bridging the gap between first principles methods and empirical schemes, the density functional based tight-binding method (DFTB) has become a versatile tool in predictive atomistic simulations over the past years. One of the major…
We present a three-band tight-binding (TB) model for describing the low-energy physics in monolayers of group-VIB transition metal dichalcogenides $MX_2$ ($M$=Mo, W; $X$=S, Se, Te). As the conduction and valence band edges are predominantly…
The linear combination of atomic orbitals (LCAO) is a standard method for studying solids and molecules, it is also known as the tight$-$binding (TB) method. In most of the implementations only the basis set and the coupling constants are…
In this work we discuss the occurrence of ferromagnetism in transition-like metals. The metal is represented by two hybridized($V$) and shifted $(\epsilon_s$) bands one of which includes Hubbard correlation whereas the other is…
We have performed systematic tight-binding (TB) analyses of the angle-resolved photoemission spectroscopy (ARPES) spectra of transition-metal (TM) oxides A$M$O$_3$ ($M=$ Ti, V, Mn, and Fe) with the perovskite-type structure and compared the…
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 construct a multi-band Hubbard model on the lattice obtained by "decorating" a closely packed $d$-dimensional lattice $\mathcal{M}$ (such as the triangular lattice) where $d\ge2$. We take the limits in which the Coulomb interaction and…
We consider a strong coupling expansion for a two-band Hubbard model on two sites with nearly degenerate states. A comparative analysis is performed for different schemes of perturbation theory which are applicable to systems with nearly…
We have extended the validity of the correlation between the surface 3d-core-level shift (SCLS) and the surface d band shift (SDBS) to the entire 4d transition metal series and to the neighboring elements Sr and Ag via accurate…
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.…