Related papers: Optical conductivity of metals from first principl…
Predicting the thermal conductivity of glasses from first principles has hitherto been a prohibitively complex problem. In fact, past works have highlighted challenges in achieving computational convergence with respect to length and/or…
We apply the dynamical mean field theory (DMFT) in the iterative perturbation theory(IPT) to doubly degenerate eg bands and triply degenerate tg bands on a simple cubic lattice and calculate the spectrum and optical conductivity in…
Fabrication, handling and disposal of nuclear fuel materials require comprehensive knowledge of their surface morphology and reactivity. Due to unavoidable contact with air components (even at low partial pressures), UN samples contain…
The $ab$ oscillations in absorbing matter are considered. The standard model based on optical potential does not describe the total $ab$ transition probability as well as the channel corresponding to absorption of the $b$-particle. We…
The optical and electronic properties of Mg-Ti hydrides are studied using first-principles density functional theory. Dielectric functions are calculated for MgxTi(1-x)H2 with compositions x = 0.5, 0.75, and 0.875. The structure is that of…
Films made from random nanowire arrays are an attractive choice for electronics requiring flexible transparent conductive films. However, thus far there has been no unified theory for predicting their electrical conductivity. In particular,…
Optical data is encoded with information on the microscopic interaction between charge carriers. For an electron-phonon system, the Eliashberg equations apply and a Kubo formula can be used to get the infrared conductivity. The task of…
Optical diodes controlling the flow of light are of principal significance for optical information processing 1. They transmit light from an input to an output, but not in reverse direction. This breaking of time reversal symmetry is…
We derive the nonlinear optical conductivity of an isotropic electron fluid at frequencies below the interparticle collision rate. In this regime, governed by hydrodynamics, the conductivity acquires a universal form at any temperature,…
A modification of the Drude dispersive model based on fractional time derivative is presented. The dielectric susceptibility is calculated analytically and simulated numerically, showing a good agreement between theoretical description and…
We review theories of phosphorescence in cyclometalated complexes. We focus primarily on pseudooctahedrally coordinated $t_{2g}^6$ metals (e.g., [Os(II)(bpy)$_3$]$^{2+}$, Ir(III)(ppy)$_3$ and Ir(III)(ptz)$_3$) as, for reasons that are…
Nonequilibrium electron dynamics in solids is an important subject from both fundamental and technological points of view. The recent development of laser technology has enabled us to study ultrafast electron dynamics in the time domain.…
We compute the optical conductivity of graphene beyond the usual Dirac cone approximation, giving results that are valid in the visible region of the conductivity spectrum. The effect of next nearest neighbor hoping is also discussed. Using…
A new type of metal-dielectric composites has been proposed that is characterised by a resonance-like behaviour of the effective permeability in the infrared and visible spectral ranges. This material can be referred to as optomagnetic…
Predicting the charged particle transport properties of warm dense matter / hot dense plasma mixtures is a challenge for analytical models. High accuracy ab initio methods are more computationally expensive, but can provide critical insight…
We study the dc conductance of organic single-molecule contacts in the presence of external electromagnetic radiation (photoconductance). In agreement with previous predictions, we find that the radiation can lead to large enhancements of…
This article reviews the theory of electron-phonon interactions in solids from the point of view of ab-initio calculations. While the electron-phonon interaction has been studied for almost a century, predictive non-empirical calculations…
The valence band offsets (VBO) for the \b{eta}-type A3B6 layered compounds depending on the thickness of the crystals have been investigated from the first principles, based on the density functional theory. To simulate the structure of a…
In the present paper, directivity patterns of laser-generated sound in solids are investigated theoretically. Two main approaches to the calculation of directivity patterns of laser-generated sound are discussed for the most important case…
The optical properties of a V4O7 single crystal have been investigated from the high temperature metallic phase down to the low temperature antiferromagnetic insulating one. The temperature dependent behavior of the optical conductivity…