Related papers: Tight-binding calculations of optical matrix eleme…
This report reviews recent progress in computing Kubo formulas for general interacting Hamiltonians. The aim is to calculate electric and thermal magneto-conductivities in strong scattering regimes where Boltzmann equation and Hall…
The intrinsic anomalous Hall effect in ferromagnets depends on subtle spin-orbit-induced effects in the electronic structure, and recent ab-initio studies found that it was necessary to sample the Brillouin zone at millions of k-points to…
We present a perturbative method for calculating the optical Hall conductivity in a tight-binding framework based on the Kubo formalism. The method involves diagonalization only of the Hamiltonian in absence of the magnetic field, and thus…
Exact formulas for the Hall coefficient, modified Nernst coefficient, and thermal Hall coefficient of metals are derived from the Kubo formula. These coefficients depend exclusively on equilibrium (time independent) susceptibilities, which…
We study how the intrinsic anomalous Hall conductivity is modified in two-dimensional crystals with broken time-reversal symmetry due to weak inhomogeneity of the applied electric field. Focusing on a clean noninteracting two-band system…
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…
We study a tight binding model including both on site disorder and coupling of the electrons to randomly oriented magnetic moments. The transport properties are calculated via the Kubo-Greenwood scheme, using the exact eigenstates of the…
We present a scheme to controllably improve the accuracy of tight-binding Hamiltonian matrices derived by projecting the solutions of plane-wave ab initio calculations on atomic orbital basis sets. By systematically increasing the…
A new formulation of the Kubo-Greenwood conductivity for average atom models is given. The new formulation improves upon previous by explicitly including the ionic-structure factor. Calculations based on this new expression lead to much…
Here we introduce a numerical method for computing conductivity via the Kubo Formula for incommensurate 2D bilayer heterostructures using a tight-binding framework. We begin with deriving the momentum space formulation and Kubo Formula from…
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…
We study classical lattice simulations of theories of electrodynamics coupled to charged matter at finite temperature, interpreting them using the higher-form symmetry formulation of magnetohydrodynamics (MHD). We compute transport…
An exact formula for the temperature dependent Hall number of metals is derived. It is valid for non-relativistic fermions or bosons, with arbitrary potential and interaction. This DC transport coefficient is proven to (remarkably) depend…
We revise the Kubo formula for the electric dc conductivity in the presence of spin-orbit coupling (SOC). We discover that each velocity operator that enters this formula differs from $\partial H/\partial \boldsymbol p$, where $H$ is the…
First-principles electronic structure calculations have been very useful in understanding some of the properties of the new iron-based superconductors. Further explorations of the role of the individual atomic orbitals in explaining various…
A recent tight-binding scheme provides a method for extending the results of first principles calculations to regimes involving $10^2 - 10^3$ atoms in a unit cell. The method uses an analytic set of two-center, non-orthogonal tight-binding…
The interplay between Kondo screening and magnetic interactions is central to comprehending the intricate phases in heavy-fermion compounds. However, the role of the itinerant magnetic order, which is driven by the conducting (c) electrons,…
Quantum simulation with ultracold atoms provides a versatile platform to emulate condensed-matter models. In particular, momentum-space lattices enable the realization of programmable tight-binding Hamiltonians. Here, we generalize this…
Starting from the Kubo formula, we expand the Hall conductivity using a cumulant approach which converges quickly at high temperatures (k_BT > energy differences of initial and final scattering states) and can be extended to low…
In this work, we have implemented the Fisher-Lee formalism to couple non-equilibrium Green functions with tight-binding Density Functional to tackle large molecular systems. This method is used to determine the decay constant of a set of…