相关论文: Small polarons and the Janus nature of $\text{TiO}…
Highly spatially-squeezed polaritons, with propagation momentum significantly larger than free-space modes at the same frequency, enable varied and extreme control over light-matter interaction. Compared to other polaritons, surface magnon…
In the present course, an overview is presented of the fundamentals of continuum-polaron physics, which provide the basis of the analysis of polaron effects in ionic crystals and polar semiconductors. These Lecture Notes deal with "large",…
We introduce a theoretical model to scrutinize the conductivity of small polarons in one-dimensional disordered systems, focusing on two crucial --as will be demonstrated-- factors: the density of states and the spatial extent of the…
Protons at the water/vapor interface are relevant for atmospheric and environmental processes, yet to characterize their surface affinity on the quantitative level is still challenging. Here we utilize phase-sensitive sum-frequency…
We consider a system of spherical colloidal particles with a size polydispersity and use a simple van der Waals description in order to study the combined effect of both the polydispersity and the spatial non-uniformity induced by a planar…
We investigated interaction between hydrogen molecules and bare as well as functionalized single-wall carbon nanotubes (SWNT) using first-principles plane wave method. We found that the binding energy of the H$_{2}$ physisorbed on the bare…
Small polaron formation in transition metal oxides, like the prototypical material rutile TiO$_2$, remains a puzzle and a challenge to simple theoretical treatment. In our combined experimental and theoretical study, we examine this problem…
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…
Understanding the adsorption of water and characterizing the water film formed within nanostructures are essential for advancements in fields such as nanofluidics, water purification, and biosensing devices. In our research, we focus on…
In polarizable materials, electronic charge carriers interact with the surrounding ions, leading to quasiparticle behaviour. The resulting polarons play a central role in many materials properties including electrical transport, optical…
A theoretical model for the effect of water hydrogen bonding on the thermodynamics of hydrophobic hydration is proposed as a combination of the classical density functional theory with the recently developed probabilistic approach to water…
Scalar-relativistic DFT-GGA has been used to study adsorption of water in molecular and dissociative configurations on delta-Plutonium (111) surface. In molecular state, water is physisorbed in an almost flat-lying orientation at a one-fold…
Liquids under confinement differ in behavior from their bulk counterparts and can acquire properties that are specific to the confined phase and linked to the nature and structure of the host matrix. While confined liquid water is not a new…
Plateaus in water adsorption isotherms on hydroxylated BeO surfaces suggest significant differences between the hydroxylated (100) and (001) surface structures and reactivities. Density functional theory structures and energies clarify…
Soft matter materials, such as polymers, membranes, proteins, are often electrically charged. This makes them water soluble, which is of great importance in technological application and a prerequisite for biological function. We discuss a…
Molecular dynamics results on water confined in a silica pore in the low hydration regime are presented. Strong layering effects are found due to the hydrophilic character of the substrate. The local properties of water are studied as…
Layered topological insulators, for example, Bi$_2$Se$_3$ are optically hyperbolic materials in a range of THz frequencies. Such materials possess deeply subdiffractional, highly directional collective modes: hyperbolic phonon-polaritons.…
Polarons are widespread in functional materials and are key to device performance in several technological applications. However, their effective impact on material behavior remains elusive, as condensed matter studies struggle to capture…
The adsorption properties of isolated H$_{2}$O molecule on stoichiometric and reduced (with on-surface oxygen vacancy) ceria(1111) surfaces at low coverage are theoretically investigated by using density-functional-theory+\emph{U}…
We investigate the impact of the quantized mechanical motion of optically trapped atoms, arranged in proximity to a one-dimensional waveguide, on the propagation of polariton modes. Our study identifies a regime of resonant phonon-assisted…