Related papers: Exploring the Complex Landscape of Entropy Stabili…
First-principles simulations of electronic properties of hybrid inorganic/organic interfaces are challenging, as common density-functional theory (DFT) approximations target specific material classes like bulk semiconductors or gas-phase…
We derive a formula for the entanglement entropy of squeezed states on a lattice in terms of the complex structure J. The analysis involves the identification of squeezed states with group-theoretical coherent states of the symplectic group…
We investigate entanglement of strongly interacting fermions in spatially inhomogeneous environments. To quantify entanglement in the presence of spatial inhomogeneity, we propose a local-density approximation (LDA) to the entanglement…
Electronic stopping of slow protons in ZnO, VO2 (metal and semiconductor phases), HfO2, and Ta2O5 was investigated experimentally. As a comparison of the resulting stopping cross sections (SCS) to data for Al2O3 and SiO2 reveals, electronic…
The advent of novel high-entropy oxides has sparked substantial research interest due to their exceptional functional properties, which often surpass the mere sum of their constituent elements' characteristics. This study introduces a…
Medium-entropy alloys (MEAs) such as CoCrFeNi and CoCrNi are promising structural materials owing to their outstanding mechanical and thermal properties, which arise from complex chemical disorder and atomic-scale interactions. Although…
We present a novel scheme for the appearance of Stochastic Resonance when the dynamics of a Brownian particle takes place in a confined medium. The presence of uneven boundaries, giving rise to an entropic contribution to the potential, may…
A definition of structural diversity, adapted from the biodiversity literature, is introduced to provide a general characterization of structures of condensed matter. Using the Favored Local Structure (FLS) lattice model as a testbed, the…
We study the phase behaviour of the Al$_x$CrFeCoNi high-entropy alloy. Our approach is based on a perturbative analysis of the internal energy of the paramagnetic solid solution as evaluated within the Korringa-Kohn-Rostoker formulation of…
We describe an energy-enstrophy conserving discretisation for the rotating shallow water equations with slip boundary conditions. This relaxes the assumption of boundary-free domains (periodic solutions or the surface of a sphere, for…
All biological organisms, from plants to living creatures, can heal minor wounds and damage. The realization of a similar self-healing capacity in inorganic materials has been a design target for many decades. This would represent a…
The structural properties and the band structures of the charge-transfer insulating oxides SrO, MgO and SrTiO3 are computed both within density functional theory in the local density approximation (LDA) and in the Hedin's GW scheme for…
Superconducting high-entropy alloys have recently emerged as a new platform for exploring superconductivity in highly disordered metallic systems and may offer advantages for applications requiring mechanical robustness and tolerance to…
We study the basic features of the local density of states (LDOS) observed in STM experiments on high-T$_c$ d-wave superconductors in the context of a minimal model of a d-wave superconductor which has {\it weakly} modulated off-diagonal…
The durability of passivable metals and alloys is often limited by the stability of the surface oxide film, the passive film, providing self-protection against corrosion in aggressive environments. Improving this stability requires to…
A broad class of blocked or jammed configurations of particles on the one-dimensional lattice can be characterized in terms of local rules involving only the lengths of clusters of particles (occupied sites) and of holes (empty sites).…
In this work we propose a novel method to ensure important entropy inequalities are satisfied semi-discretely when constructing reduced order models (ROMs) on nonlinear reduced manifolds. We are in particular interested in ROMs of systems…
LiMn2O4 (LMO), cathodes present large stability when cycled in aqueous electrolytes, contrasting its behavior in conventional organic electrolytes in Lithium-ion batteries (LIBs). To elucidate the mechanisms underlying this distinctive…
Modeling the electronic and optical properties of organic semiconductors remains a challenge for theory, despite the remarkable progress achieved in the last three decades. The complexity of these systems, including structural (dis)order…
Equiatomic NiCoCr solid solutions have been recently shown to display exceptional mechanical properties, that have been suggested to be linked to nanostructural short-range order (SRO) features that may arise from thermal treatments, such…