相关论文: Electronic stress tensor analysis of molecules in …

The resistance of hydrogen-bond networks to ambient flow in water produces viscoelectric stresses and contributes to electrostrictive pressure. Within Onsager's nonequilibrium thermodynamic framework, a lattice-gas description of aqueous…

Elucidating the polymorphism of transition metal dichalcogenide layers and the interplay between structure and properties is a key challenge for the application of these materials. We identify a novel low energy metastable phase of…

The stress tensor for the quantized electromagnetic field is calculated in the region between a pair of dispersive, dielectric half-spaces. This generalizes the stress tensor for the Casimir energy to the case where the boundaries have…

The kagome metals AV$_{3}$Sb$_{5}$ (A = K, Rb, Cs) provide a unique platform to investigate the physics of interacting electrons, a central challenge in condensed matter physics. A key obstacle in unraveling their correlated behavior is to…

We discuss, from a theoretical point of view, excitonic phases at the pressure induced semiconductor-semimetal transition in $\rm TmSe_{0.45}Te_{0.55}$,focusing, in particular, on the stability against an electron-hole liquid. The…

We theoretically investigate the quantum correlations (in terms of concurrence of indistinguishable electrons) in a prototype molecular system (hydrogen molecule). With the assistance of the standard approximations of the linear combination…

Fast dynamic processes between electrons in solids and a foreign atom represent a fundamental challenge for describing interactions in many-body systems and are a prerequisite for modelling materials modification. We experimentally…

Within a 2-D scattering model, we investigate the vibrational relaxation of an idealized molecule colliding with a metal surface. Two perturbative nonadiabatic dynamics schemes are compared: $(i)$ electronic friction (EF) and $(ii)$…

Density functional calculations are employed to study the molecular dissociation of hydrogen on graphene, the diffusion of chemisorbed atomic species, and the electronic properties of the resulting hydrogen on graphene system. Our results…

Electron energy loss spectroscopy is consolidating as a powerful tool to explore electronic (as well as vibrational) excitations of matter, including molecules. Performed in a scanning transmission electron microscope, this technique is…

Electron hydrodynamics arises when momentum-relaxing scattering processes are slow compared to momentum-conserving ones. While the microscopic details necessary to satisfy this condition are material-specific, experimentally accessible…

First principles molecular dynamics simulations have been performed for the liquid-vapor interfaces of liquid Li, Mg, Al and Si. We analize the oscillatory ionic and valence electronic density profiles obtained, their wavelengths and the…

We report a comprehensive study on the surface structural and electronic properties of TaTe2 at room temperature. The surface structure was investigated using both low energy electron diffraction intensity versus voltage and density…

By means of density functional theory the electronic structure of the MgB2 superconductor was characterised and compared with that of the related iso-structural systems: AlB2, ZrB2, NbB2, and TaB2. Using the full-potential linearized…

This article reports a comparative study of bulk and surface properties in the transition metal dichalcogenide 1T-TaS$_2$. When heating the sample, the surface displays an intermediate insulating phase that persists for $\sim 10$ K on top…

In this work, we report results from our extensive spectroscopic study on AlF and AlCl molecules, keeping in mind potential laboratory as well as astrophysical applications. We carry out detailed electronic structure calculations in both…

Transition-metal dichalcogenides (TMDs) are layered compounds that support many electronic phases, including various charge density waves, superconducting, and Mott insulating states. Their intercalation with magnetic ions introduces…

Phase change alloys are used for non-volatile random access memories exploiting the conductivity contrast between amorphous and metastable, crystalline phase. However, this contrast has never been directly related to the electronic band…

The potential of mean-field decomposition techniques in interpreting electronic transitions in molecules is explored, particularly, the usefulness of these for offering computational signatures of different classes of such excitations. When…

A heavy-fermion paramagnet UTe$_2$ has been a strong candidate for a spin-triplet superconductor. Experiments on UTe$_2$ under pressure have been vigorously conducted, and rich phase diagrams have been suggested. Multiple superconducting…