Related papers: A magnetic tight-binding model: correlations in fe…
We study the electronic and optical properties of strained single-layer SnC in the density functional theory (DFT) and tight-binding models. We extract the hopping parameters tight-binding Hamiltonian for monolayer SnC by considering the…
The consequences of dynamical screening of Coulomb interaction among correlated electrons in realistic materials have not been widely considered before. In this letter we try to incorporate a frequency dependent Coulomb interaction into the…
We review the present status of the experimental and theoretical research on the proximity effect in heterostructures composed of superconducting (S) and ferromagnetic (F) thin films. First, we discuss traditional effects originating from…
In the framework of the tight binding approximation, we study a non-interacting model on the three-component dice lattice with real nearest-neighbor and complex next-nearest-neighbor hopping subjected to $\Lambda$- or V-type sublattice…
We introduce a new method to analysis the many-body problem with disorder. The method is an extension of the real space renormalization group based on the operator product expansion. We consider the problem in the presence of interaction,…
An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The…
The concept of electronic correlations plays an important role in modern condensed matter physics. It refers to interaction effects which cannot be explained within a static mean-field picture as provided by Hartree-Fock theory. Electronic…
The mechanism of f-electron delocalization is investigated within the multi-orbital Anderson lattice model by means of diagrammatic perturbation theory from the atomic limit. The derived equations couple the intra-atomic transition…
Parameterized tight-binding models fit to first principles calculations can provide an efficient and accurate quantum mechanical method for predicting properties of molecules and solids. However, well-tested parameter sets are generally…
We report combined first-principle and tight-binding (TB) calculations to simulate the effects of chemical edge modifications on structural and electronic properties. The C-C bond lengths and bond angles near the GNR edge have considerable…
We extend a tight-binding total energy method to include f-electrons, and apply it to the study of the structural and elastic properties of a range of elements from Be to U. We find that the tight-binding parameters are as accurate and…
In this study we have investigated into the entanglement effect and crosslinking effect in long-chain SBR rubber polymer system to model the mechanical hyperelastic behavior. The discussed methodologies are developed by a dissipative…
We analyze the localization properties of the disordered Hubbard model in the presence of a synthetic magnetic field. An analysis of level spacing ratio shows a clear transition from ergodic to many-body localized phase. The transition…
We explore the high-temperature dynamics of the disordered, one-dimensional XXZ model near the many-body localization (MBL) transition, focusing on the delocalized (i.e., "metallic") phase. In the vicinity of the transition, we find that…
We investigate the emergence of ferromagnetism in the two-dimensional metal-halide CoBr$_2$, with a special focus on the role of electronic correlations. The calculated phonon spectrum shows that the system is thermodynamically stable…
We present calculations of the free energy, and hence the melting properties, of a simple tight-binding model for transition metals in the region of d-band filling near the middle of a d-series, the parameters of the model being designed to…
We study the long-range Coulomb interaction effects on the double-Weyl fermion system which is possibly realized in the three dimensional semimetal HgCr$_2$Se$_4$ in the ferromagnetic phase. Within the one-loop renormalization group…
We develop a gauge-independent perturbation theory for the grand potential of itinerant electrons in two-dimensional tight-binding models in the presence of a perpendicular magnetic field. At first order in the field, we recover the result…
We present self-energy corrected tight-binging(TB) parameters in the basis of the directed hybridised atomic orbitals constructed from first principles, for nano-diamonds as well as bulk diamond and zinc blende structures made of elements…
Solid mercury in the rhombohedral structure is unbound within the self-consistent field (Hartree-Fock) approximation. The metallic binding is entirely due to electronic correlations. We determine the cohesive energy of solid mercury within…