Related papers: Electronic, dielectric and optical properties of t…
Under cosmic irradiation, the interstellar water ice mantles evolve towards a compact amorphous state. Crystalline ice amorphisation was previously monitored mainly in the keV to hundreds of keV ion energies. We experimentally investigate…
In this work we use first principles density-functional theory and Bethe-Salpeter equation together with tight-binding based maximally localized wannier functions (MLWF-TB) to investigate the electronic, optical and topological properties…
Fluctuations typically destroy long-range order in two-dimensional (2D) systems, posing a fundamental challenge to the existence of exotic states like supersolids, which paradoxically combine solid-like structure with frictionless…
Machine learning models are rapidly becoming widely used to simulate complex physicochemical phenomena with ab initio accuracy. Here, we use one such model as well as direct density functional theory (DFT) calculations to investigate the…
Investigations of dielectric properties of water in nanoconfinement are highly relevant for various applications. Here, using a simple capacitor model, we show that the low dielectric constant of nanoconfined water found in molecular…
Water inherently contains trace amounts of various salts, yet the microscopic processes by which salts influence some of its physical properties remain elusive. Notably, the mechanisms that reduce the dielectric constant of water upon salt…
Three properties of the dielectric relaxation in ultra-pure single crystalline H$_{2}$O ice Ih were probed at temperatures between 80-250 K; the thermally stimulated depolarization current, static electrical conductivity, and dielectric…
We present a first-principles study on the dielectric properties of an NaCl crystal and ultrathin NaCl films under a finite external electric field. Our results show that the high-frequency dielectric constant of the films is not affected…
In conventional ferroelectrics the electric dipoles are generated by off-center displacements of ions. In recent years, a new type of so-called electronic ferroelectrics has attracted great attention, where the polarization is driven by…
Understanding the history and evolution of small bodies, such as dust grains and comets, in planet-forming disks is very important to reveal the architectural laws responsible for the creation of planetary systems. These small bodies in…
We develop a fundamental theory of the long-range electrostatic interactions in two-dimensional crystals by performing a rigorous study of the nonanalyticities of the Coulomb kernel. We find that the dielectric functions are best…
We present a unified ab-initio study of electronic and optical properties of TiO2 rutile and anatase phases, with a combination of Density Functional Theory and Many Body Perturbation Theory techniques. The consistent treatment of…
We study the properties of a one-dimensional (1D) granular gas consisting of $N$ hard rods on a line of length $L$ (with periodic boundary conditions). The particles collide inelastically and are fluidized by a heat bath at temperature…
We present a first-principles study of the structure and energetics of Bjerrum defects in ice Ih and compare the results to experimental electrical conductivity data. While the DFT result for the activation energy is in good agreement with…
Nuclear quantum effects lead to an anomalous shift of the volume of hexagonal ice; heavy ice has a larger volume than light ice. This anomaly in ice increases with temperature and persists in liquid water up to the boiling point. We study…
Broad-band dielectric spectroscopy, heat capacity measurements and molecular dynamic simulations are applied to study excitations of interacting electric dipoles spatially arranged in a network with an inter-dipole distance of 5-10 A. The…
Context. Understanding the optical properties of astrophysical ices is crucial for modeling dust continuum emission and radiative transfer in cold, dense interstellar environments. Molecular nitrogen (N$_2$), a major nitrogen reservoir in…
The optical properties of ice in the far infrared are important for models of protoplanetary and debris disks. In this report we derive a new set of data for the absorption (represented by the imaginary part of the refractive index…
Segregation at surfaces of metal-covalent binary liquids is often non-classical and in extreme cases such as AuSi, the surface crystallizes above the melting point. In this study, we employ atomic-scale computational frameworks to study the…
Here I show that experimental and simulation data on liquid water using vibrational (infrared and Raman) and X-ray (absorption and emission) spectroscopies, as well as recent data from X-ray scattering, are fully consistent with a two-state…