Related papers: Electro-optic properties from ab initio calculatio…
Nonlinear optical (NLO) phenomena such as harmonic generation, Kerr, and Pockels effects are of great technological importance for lasers, frequency converters, modulators, switches, etc. Recently, two-dimensional (2D) materials have drawn…
Rare-earth oxides (REOs) are an important class of materials owing to their unique properties, including high ionic conductivities, large dielectric constants, and elevated melting temperatures, making them relevant to several technological…
We formulate an ab initio downfolding scheme for electron-phonon coupled systems. In this scheme, we calculate partially renormalized phonon frequencies and electron-phonon coupling, which include the screening effects of high-energy…
Electron optics deals with condensed matter platforms for manipulating and guiding electron beams with high efficiency and robustness. Common devices rely on the spatial confinement of the electrons into one-dimensional channels. Recently,…
The structural and electronic properties of bulk, monolayer and ultrathin films of V$_2$O$_5$ and MoO$_3$ layered oxides have been studied with first-principles density functional theory calculations including Van der Waals dispersion…
As electronic operating frequencies increase toward the terahertz regime, new electrooptic modulators capable of low-voltage high-frequency operation must be developed to provide the necessary optical interconnects. This letter presents a…
These brief comments on the article in Phys. Rev. B 93, 155116 (2016), address an inadvertent misrepresentation of the capabilities of density functional theory (DFT) and of its local density approximation (LDA) in describing electronic and…
The effect of direct current component appearance in material with non-additive energy spectrum in the case when two electromagnetic waves with mutually transverse planes of polarization are incident normally on the surface of the sample is…
Electrical double layer (EDL) is formed when an electrode is in contact with an electrolyte solution, and is widely used in biophysics, electrochemistry, polymer solution and energy storage. Poisson-Boltzmann (PB) coupled equations provides…
The complete picture of the optical properties of resonant structures, along with the frequency, quality factor, and line shape in the scattering spectra, is determined by the electromagnetic field distribution patterns, which are a kind of…
Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy, relying solely on the electron density. In OF-DFT, both the ground-state density is optimized variationally to…
We develop analytical models of optical-field electron tunneling from the edge and surface of two-dimensional (2D) materials, including the effects of reduced dimensionality, non-parabolic energy dispersion, band anisotropy, quasi-time…
The combination of phase, intensity, and contrast effects during electrooptic modulation is theoretically and exper- imentally investigated. One consequence of this combination is the modification of the amplitude of the single-frequency…
A detailed exploration of the $f$-atomic orbital occupancy space for UO$_2$ is performed using a first principles approach based on density functional theory (DFT), employing a full hybrid functional within a systematic basis set.…
Nowadays, there is considerable interest in metamaterials which realize the electromagnetically induced transparency in a classical system. We consider the frequency shifts of particle moving in metamaterials exhibiting electromagnetically…
An exponential interaction is constructed so that one-dimensional atoms and chains of atoms mimic the general behavior of their three-dimensional counterparts. Relative to the more commonly used soft-Coulomb interaction, the exponential…
The electronic and magnetic properties of many strongly-correlated systems are controlled by a limited number of states, located near the Fermi level and well isolated from the rest of the spectrum. This opens a formal way for combining the…
We experimentally demonstrate the manipulation of optical diffraction, utilizing the atomic thermal motion in a hot vapor medium of electromagnetically-induced transparency (EIT). By properly tuning the EIT parameters, the refraction…
In the first two papers in this series, we developed new shifted potential (SP), gradient shifted force (GSF), and Taylor shifted force (TSF) real-space methods for multipole interactions in condensed phase simulations. Here, we discuss the…
Electronic density of states (DOS) is a key factor in condensed matter physics and material science that determines the properties of metals. First-principles density-functional theory (DFT) calculations have typically been used to obtain…