Related papers: Electro-optic properties from ab initio calculatio…
Accurate ab initio modelling of surfaces and interfaces, especially under an applied external potential bias, is important for describing and characterizing various phenomena that occur in electronic, catalytic, and energy storage devices.…
Most properties of solid materials are defined by their internal electric field and charge density distributions which so far are difficult to measure with high spatial resolution. Especially for 2D materials, the atomic electric fields…
Important recent advances in transmission electron microscopy instrumentation and capabilities have made it indispensable for atomic-scale materials characterization. At the same time, the availability of two-dimensional materials has…
Surface waves can propagate on the planar interface of a linear electro-optic (EO) material and an isotropic dielectric material, for restricted ranges of the orientation angles of the EO material and the refractive index of the isotropic…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
Core-level spectra of 1s electrons of elements heavier than Ne show significant relativistic effects. We combine advances in orbital optimized DFT (OO-DFT) with the spin-free exact two-component (X2C) model for scalar relativistic effects,…
Proximity effects allow for the adjustment of magnetic properties in a physically elegant way. If two thin ferromagnetic (FM) films are brought into contact, electronic coupling alters their magnetic exchange interaction at their interface.…
Density-functional perturbation theory (DFPT) is nowadays the method of choice for the accurate computation of linear and non-linear response properties of materials from first principles. A notable advantage of DFPT over alternative…
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 an Effective Field Theory (EFT) formalism which describes the dynamics of non-relativistic extended objects coupled to gravity. The formalism is relevant to understanding the gravitational radiation power spectra emitted by…
We present an electrostatic theory of band gap renormalization in atomically-thin semiconductors that captures the strong sensitivity to the surrounding dielectric environment. In particular, our theory aims to correct known band gaps, such…
Purpose: Electron density is the most important tissue property influencing photon and ion dose distributions in radiotherapy patients. Dual-energy computed tomography (DECT) enables the determination of electron density by combining the…
Structuring the photon density of states and light-matter coupling in optical cavities has emerged as a promising approach to modifying the equilibrium properties of materials through strong light-matter interactions. In this article, we…
Adaptive optics (AO) is a powerful tool employed across various research fields, from aerospace to microscopy. Traditionally, AO has focused on correcting optical phase aberrations, with recent advances extending to polarisation…
Effective field theories (EFT) parameterize the long-distance effects of short-distance dynamics whose details may or may not be known. It is known that EFT coefficients must obey certain positivity constraints if causality and unitarity…
The electro-optic effect, where the refractive index of a medium is modified by an electric field, is of central importance in non-linear optics, laser technology, quantum optics and optical communications. In general, electro-optic…
The real-space density-functional perturbation theory (DFPT) for the computations of the response properties with respect to the atomic displacement and homogeneous electric field perturbation has been recently developed and implemented…
The fundamental quantity governing the mechanical and thermodynamic properties of a crystalline solid is its electronic charge density. Yet, its direct use for the rapid prediction of materials properties remains challenging due to its high…
The calculation of electronic properties of materials is an important task of solid state theory, albeit particularly difficult if electronic correlations are strong, for example in transition metals, their oxides and in f-electron systems.…
Transformation equations for physical quantities that characterize plane electromagnetic wave propagation in transparent optical media are presented. The Doppler effect, and measurements performed by an observer moving with the wave are…