Related papers: Electro-optic properties from ab initio calculatio…
Effects of X-ray irradiation on the electronic structure of LaAlO$_3$/SrTiO$_3$ (LAO/STO) samples, grown at low oxygen pressure and post-annealed ex-situ till recovery of their stoichiometry, were investigated by soft-X-ray ARPES. The…
Ab initio computation of two-dimensional electronic spectra is an expanding field, whose goal is improving upon simple, few-dimensional models often employed to explain experiments. Here, we propose an accurate and computationally…
Thermal effects are well known to influence the electronic and optical properties of materials through several physical mechanisms and are the basis for various optoelectronic devices. The thermo-optic (TO) effect - the refractive index…
Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory…
We study the spin-orbit interaction effects in a one-dimensional electron system that result from the image charges in a nearby metallic gate. The nontrivial property of the image-potential-induced spin-orbit interaction (iSOI) is that it…
Because of the potentially large number of important applications of nonlinear optics, researchers have expended a great deal of effort to optimize the second-order molecular nonlinear-optical response, called the hyperpolarizability. The…
Extended dark matter objects (EDOs) are popular dark matter candidates that interact gravitationally with the Standard Model. These gravitational interactions can be used to constrain their allowed parameter space. However, EDOs can have…
Within the framework of density functional perturbation theory (DFPT), we implement and test a novel "metric wave" response-function approach. It consists in the reformulation of an acoustic phonon perturbation in the curvilinear frame that…
A method is presented for calculating binding energies and other properties of extended interacting systems using the projected density of transitions (PDoT) which is the probability distribution for transitions of different energies…
The effective permittivity dyadic of a composite material containing particulate constituent materials with one constituent having the ability to display the Pockels effect is computed, using an extended version of the…
One-dimensional quantum optical models usually rest on the intuition of large scale separation or frozen dynamics associated with the different spatial dimensions, for example when studying quasi one-dimensional atomic dynamics, potentially…
We introduce a spectral density functional theory which can be used to compute energetics and spectra of real strongly--correlated materials using methods, algorithms and computer programs of the electronic structure theory of solids. The…
We present a rigorous procedure for evaluating the photoelastic coefficients of a layered medium where the periodicity is smaller than the wavelengths of all optical and acoustic fields. Analytical expressions are given for the coefficients…
We have performed first-principles calculations of Si/SiO$_2$ superlattices in order to examine their electronic states, confinement and optical transitions, using linearized-augmented-plane-wave techniques and density-functional theory.…
Defect engineering using self-doping or creating vacancies in polycrystalline oxide based materials has profound influence on optical absorption, UV photo detection, and electrical switching. However, defects induced semiconducting oxide…
Phonon properties of realistic materials are routinely calculated within the Density Functional Perturbation Theory\,(DFPT). This is a semi--classical approach where the atoms are assumed to oscillate along classical trajectories immersed…
Predicting phenomena that mix few-photon quantum optics with strong field nonlinear optics is hindered by the use of separate theoretical formalisms for each regime. We close this gap with a unified effective field theory valid for…
The atomic and electronic structures of Pd3N, PdN and PdN2 were investigated using ab initio density-functional theory (DFT). We studied cohesive energy vs. volume equation of states (EOS) for a set of reported and hypothetical structures.…
Three-dimensional charge density maps computed by first-principles methods provide information about atom positions and the bonds between them, data which is particularly valuable when trying to understand the properties of point defects,…
We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…