Related papers: Electron localization : band-by-band decomposition…
Understanding charge transfer at oxide interfaces is crucial for designing materials with emergent electronic and magnetic properties, especially in systems where strong electron correlations and spin-orbit coupling coexist.…
In this short viewpoint, we discuss the assignment of ionic charges in solids. We argue that formal oxidation states serve a useful function, and that absolute values of partial charges should be interpreted and applied with caution; the…
In the present work, we provide broadband dielectric spectra showing strong electrode polarization effects for various materials, belonging to very different material classes. This includes both ionic and electronic conductors as, e.g.,…
For the first time, the dielectric response of a BaTiO3 thin film under an AC electric field is investigated using time-resolved X-ray absorption spectroscopy at the Ti K-edge to clarify correlated contributions of each constituent atom on…
We study the local states within the polariton bandgap that arise due to deep defect centers with strong electron-phonon coupling. Electron transitions involving deep levels may result in alteration of local elastic constants. In this case,…
Previous theoretical studies on superconductivity were focused on the static states and adiabatic processes. Quantum mechanics simulations of time-dependent processes in superconductors were rarely performed previously. Here we use…
We give a detailed survey of results obtained in the most recent half decade which led to a deeper understanding of the random displacement model, a model of a random Schr\"odinger operator which describes the quantum mechanics of an…
We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…
Transition metal oxides have long been an area of interest for water electrocatalysis through the oxygen evolution and oxygen reduction reactions. Iron oxides, such as LaFeO$_{3}$, are particularly promising due to the favorable energy…
Theory of electron-acoustic single phonon scattering has been reconsidered. It is assumed that the non-degenerate semiconductor has a spherical parabolic band structure. In the basis of the reconsideration there is a phenomenon of the…
In the presence of a (time-dependent) macroscopic electric field the electron dynamics of dielectrics cannot be described by the time-dependent density only. We present a real-time formalism that has the density and the macroscopic…
We derive and validate a quantitative analytical model of the near-field electrostatic effects in the vicinity (>=3\AA) of two-dimensional (2D) materials. In solving the Poisson equation of a near-planar point charge ansatz for the…
Oxide heterostructures allow for detailed studies of 2D electronic transport phenomena. Herein, different facets of magnetotransport in selected spin-orbit-coupled systems are analyzed and characterized by their single-band and multiband…
Phase imaging in electron microscopy is sensitive to the local potential, including charge redistribution from bonding. We demonstrate that electron ptychography provides the necessary sensitivity to detect this subtle effect by directly…
A new kinetic instability which results in formation of charge density waves is proposed. The instability is of a purely classical nature. A spatial period of arising space-charge and field configuration is inversely proportional to…
Observation of Bloch oscillations and Wannier-Stark localization of charge carriers is typically impossible in single-crystals, because an electric field higher than the breakdown voltage is required. In BaTiO$_3$ however, high intrinsic…
We propose an efficient approach within the density-functional theory to determine the phonon structure of infinite solids under finite electric fields. We apply this approach to technological SrTiO$_3$, predicting many unusual…
The passivation of thin Bi(1 1 1) films with hydrogen and oxide capping layers is investigated from first principles. Considering termination-related changes of the crystal structure, we show how the bands and density of states are…
The question whether excess electrons in SrTiO3 form free or trapped carriers is a crucial aspect for the electronic properties of this important material. This fundamental ambiguity prevents a consistent interpretation of the puzzling…
We show that the tails of the asymptotic density distribution of a quantum wave packet that localizes in the the presence of random or quasiperiodic disorder can be described by the diagonal term of the projection over the eingenstates of…