Related papers: Optical conductivity of metals from first principl…
We present a new method to calculate optical properties of strongly correlated systems. It is based on dynamical mean field theory and it uses as an input realistic electronic structure obtained by local density functional calculations.…
The Dynamic Hubbard Model represents the physics of a multi-band Hubbard model by using a pseudo-spin degree of freedom to dynamically modify the on-site Coulomb interaction. Here we use a dimer system to obtain analytical results for this…
The nonlinear optical properties and electro-optic effects of some oxygen-octahedric ferroelectrics are studied by the density functional theory (DFT) in the local density approximation (LDA) expressions based on first principle…
We show how arbitrary unit cells of periodic materials can be represented as graphs whose nodes represent atoms and whose weighted edges represent tunneling connections between atoms. Further, we present methods to calculate the band…
We propose a first-principles scheme for the description of the magneto-optical kerr effect within density functional theory (DFT). Though the computation of Kerr parameters is often done within DFT, starting from the conductivity or the…
We present a scheme for the calculation of linear optical properties by the all-electron full-potential linearized augmented planewave (LAPW) method. A summary of the theoretical background for the derivation of the dielectric tensor within…
We use the finite-element method for simulating light transmission through a 2D-periodic array of rectangular apertures in a film of highly conductive material. We report results with a relative error of the transmissivity lower than 0.01%.…
A tight-binding model is fit to first-principles calculations for copper that include structures distorted according to elastic constants and high-symmetry phonon modes. With the resulting model the first-principles-based phonon dispersion…
Experimental investigation of hydrodynamics in electron fluids is a highly topical research area that emerged during the last few years. A recent measurement of the optical conductivity in graphene [P. Gallagher et.al, Science 364, 158…
In this paper we introduce an optical approximation into the theory of impedance calculation, one valid in the limit of high frequencies. This approximation neglects diffraction effects in the radiation process, and is conceptually…
Optically active spin defects in solids are promising platforms for quantum technologies. Here, we present a first-principles framework to investigate intersystem crossing processes, which represent crucial steps in the optical…
We study the electrical response of a wide class of strange metal phases without quasiparticles at finite temperature and charge density, with explicitly broken translational symmetry, using holography. The low frequency electrical…
We study light absorption by weakly rough metal surfaces with the roughness amplitude and correlation length smaller than the skin depth in metal. We develop a systematic perturbative approach for calculation of the absorptance in such…
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 non-equilibrium theory of optical conductivity of dirty-limit superconductors and commensurate charge density wave is presented. We discuss the current response to different experimentally relevant light-field probe pulses and show that a…
We discuss how to analyze the optical conductivity and Raman spectra of multi-orbital systems using the velocity and the Raman vertices in a similar way Raman vertices were used to disentangle nodal and antinodal regions in cuprates. We…
By combining ab initio quantum mechanics calculation and Drude model, electron temperature and lattice temperature dependent electron thermal conductivity is calculated and implemented into a multiscale model of laser material interaction,…
We develop a first-principles scheme based on the continued fraction approach an d ultrasoft pseudopotentials to calculate K-edge X-ray absorption spectra in solids. The method allows for calculations of K-edge X-ray absorption spectra in…
We present an extension of the second-principles density functional theory (SPDFT) method to perform time-dependent simulations. Our approach, which calculates the evolution of the density matrix in real time and real space using the…
Graphene, Silicene, $\mathrm{MoS}_2$ and other similar two-dimensional structures have unusual electronic properties that lend themselves to exotic device applications. These properties emanate from the fact that the electrons are endowed…