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Solid-state batteries (SSBs) can offer a paradigm shift in battery safety and energy density. Yet, the promise hinges on the ability to integrate high-performance electrodes with state-of-the-art solid electrolytes. For example, lithium…
Non-Hermitian systems exhibit many peculiar dynamic behaviors which never showed up in Hermitian systems. The existence of spectral singularity (SS) for a non-Hermitian scattering center provides a lasing mechanism in the context of quantum…
Dynamic wetting plays an important role in the physics of multiphase flow, and has significant influence on many industrial and geotechnical applications. In this work, a modified smoothed particle hydrodynamics (SPH) model is employed to…
Light and heat drive interfacial chemistry at solid-liquid interfaces, underpinning processes central to sustainable energy conversion, including photoelectrochemical and hydrovoltaic systems. Yet, non-invasive probing of light-induced…
We have studied the extended Hubbard model in the atomic limit. The Hamiltonian analyzed consists of the effective on-site interaction U and the intersite density-density interactions Wij (both: nearest-neighbour and…
The Hubbard model underlies our understanding of strongly correlated materials. While its standard form only comprises interaction between particles at the same lattice site, its extension to encompass long-range interaction, which…
Non-Hermitian (NH) lattice Hamiltonians display a unique kind of energy gap and extreme sensitivity to boundary conditions. Due to the NH skin effect, the separation between edge and bulk states is blurred and the (conventional)…
Ceramic solid-state batteries with sodium (Na) metal electrodes promise enhanced safety and energy density compared to contemporary secondary batteries. However, the critical delamination of the Na metal electrode during discharge - when…
A partially-wetting liquid can deform the underlying elastic substrate upon which it rests. This situation requires the development of theoretical models to describe the wetting forces imparted by the drop onto the solid substrate,…
Large-scale atomistic calculations, using empirical potentials for modeling semiconductors, have been performed on a stressed system with linear surface defects like steps. Although the elastic limits of systems with surface defects remain…
An appropriate description of the lithiation/delithiation dynamics in bi-phasic primary cathode particles of Li-ion batteries requires an accurate treatment of the conditions holding at the interface between the particle and the surrounding…
We study the decay of interface induced structural and electronic relaxation effects in epitaxial LaAlO3/SrTiO3 heterostructures. The results are based on first-principles band structure calculations for a multilayer configuration with an…
Masses of superheavy (SH) nuclei with $Z=98-128$, including odd and odd-odd nuclei, are systematically calculated within the microscopic-macroscopic model based on the deformed Woods-Saxon potential. Ground states are found by minimizing…
The development of advanced electrochemical devices for energy conversion and storage requires fine tuning of electrode reactions, which can be accomplished by altering the electrode/solution interface structure. Particularly, in case of an…
Collective excitations in topologically non-trivial systems have attracted considerable attention in recent years. Here we study plasmons in the Su-Schrieffer-Heeger model whose low-energy electronic band is only partially filled, such that…
We systematically study an extended Bose-Hubbard model with atom hopping and atom-pair hopping in the presence of a three-body constraint on the triangular lattice. By means of large-scale Quantum Monte Carlo simulations, the ground-state…
We compute and analyze the dependence of excitonic second- and third-harmonic generation (SHG/THG) as a function of the optical excitation intensity in the presence of static electric fields by solving the semiconductor Bloch equations. Our…
Superlattice (SL) thin films composed of refractory ceramics unite extremely high hardness and enhanced fracture toughness; a material combination often being mutually exclusive. While the hardness enhancement obtained whentwo materials…
The effect of interstitial hydrogen on the elastic properties of $\alpha$-iron is investigated using \textit{ab initio} density functional theory. We find that while the overall strength properties are reduced by H, the effects are mainly…
We study the effect of solvent granularity on the effective force between two charged colloidal particles by computer simulations of the primitive model of strongly asymmetric electrolytes with an explicitly added hard sphere solvent. Apart…