Related papers: On the Friedel sum rule in ab initio calculations …
This work is devoted to the \textit{ab initio} calculation of transport and optical properties of aluminum. The calculation is based on the quantum molecular dynamics simulation, density functional theory and the Kubo-Greenwood formula.…
The optical conductivity is the basic defining property of materials characterizing the current response toward time-dependent electric fields. In this work, following the approach of Kubo's response theory, we study the general properties…
Classically the interaction between light and matter is given by the Maxwell relations. These are briefly reviewed and will be used as a basis to discuss several techniques that are used in optical spectroscopy. We then discuss the quantum…
The f-sum rule is introduced and its applications to electronic and vibrational modes are discussed. A related integral over the intra-band part of sigma(omega) which is also valid for correlated electrons, becomes just the kinetic energy…
A generalized Friedel sum rule is derived for a quantum dot with internal orbital and spin degrees of freedom. The result is valid when all many-body correlations are taken into account and it links the phase shift of the scattered electron…
A single band optical sum rule derived by Kubo can reveal a novel kind of superconducting state. It relies, however, on a knowledge of the single band contribution from zero to infinite frequency. A number of experiments over the past five…
From very high accuracy reflectivity spectra, we have derived the optical conductivity and estimated the spectral weight up to various cut-off frequencies in underdoped Bi$_2$Sr$_2$CaCu$_2$O$_{8+\delta}$ (Bi-2212). We show that, when…
Understanding DC electrical conductivity is crucial for the study of materials. Macroscopic DC conductivity can be calculated from first principles using the Kubo-Greenwood equation. The procedure involves finding the thermodynamic limit of…
The theory that the change of the electronic kinetic energy in a direction perpendicular to the CuO-planes in high-temperature superconductors is a substantial fraction of the condensation energy is examined. It is argued that the…
Using Kubo's linear response theory, we derive expressions for the frequency-dependent electrical conductivity (Kubo-Greenwood formula), thermopower, and thermal conductivity in a strongly correlated electron system. These are evaluated…
For the case of finite life-time broadening the standard Kubo-formula for the optical conductivity tensor is rederived in terms of Green's functions by using contour integrations, whereby finite temperatures are accounted for by using the…
Light-driven matter can exhibit qualitatively distinct electronic and optical properties from those observed at equilibrium. We introduce generalized sum rules for the optical properties of driven systems by both quantum and classical…
The Kubo formula for the electrical conductivity is rewritten in terms of a sum of Drude-like contributions associated to the exact eigenstates of the interacting system, each characterized by its own frequency-dependent relaxation time.…
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…
From the change in kinetic energy induced by an external field, we discuss the applicable conditions for the Mott-Davis and Moseley-Lukes form of the Kubo-Greenwood formula (KGF) for the electrical conductivity which has been implemented in…
We present an ab initio calculation of the DC conductivity of amorphous silicon and hydrogenated amorphous silicon. The Kubo-Greenwood formula is used to obtain the DC conductivity, by thermal averaging over extended dynamical simulation.…
A method to analyze optical transitions is developed by combining the Kubo-Greenwood formula with the unfolding method to construct an unfolded electronic band structure with optical transition weights, which allows us to investigate how…
We consider the optical Hall conductivity of a general electronic medium and prove that the optical Hall angle obeys a new sum rule. This sum rule governs the response of an electronic fluid to a Lorentz electric field and can thought of as…
We discuss surface roughness effects on the conduction of electrons in metals using both the quantal Kubo-Greenwood formalism and the semi-classical Fuchs-Sondheimer method. The main purpose here is to compare these methods and clarify a…
We consider the magnetic circular dichroism spectrum of a crystal with broken time-reversal symmetry in the electric-dipole approximation. Using the Kubo-Greenwood formula for the absorptive part of the antisymmetric optical conductivity,…