相关论文: Bonding in Molecular Crystals from the Local Elect…

Ab initio molecular dynamic method within the framework of density functional theory is applied to analyze the structural and electronic properties of crystalline molecular hydrogen at temperature 100\,K. Pressure, pair correlation function…

The mechanical properties of crystalline materials can be substantially modified under confinement. Such modified macroscopic properties are usually governed by the altered microstructures and internal stress fields. Here, we use a parallel…

An overview of the behavior of materials at high pressure is presented, starting from the effects on single atoms driving electronic transitions and changes in periodic trends. A range of high-pressure-induced phenomena in the solid state…

We analyze the effect of an external electric field on the electronic structure of molecules which have been recently studied as molecular wires or diodes. We use a self-consistent tight binding technique which provides results in good…

We construct a new hydrodynamic framework describing plastic deformations in electronic crystals. The framework accounts for pinning, phase, and momentum relaxation effects due to translational disorder, diffusion due to the presence of…

We develop a model of molecular binding based on the Bohr-Sommerfeld description of atoms together with a constraint taken from conventional quantum mechanics. The model can describe the binding energy curves of H2, H3 and other molecules…

Most elemental metals under ambient conditions adopt simple structures such as BCC, FCC and HCP in specific groupings across the Periodic Table, and on compression, many of these elements undergo transitions to surprisingly complex…

The choice that a solid system "makes" when adopting a crystal structure (stable or metastable) is ultimately governed by the interactions between electrons forming chemical bonds. By analyzing 6 prototypical binary transition-metal…

Using time-dependent density-functional theory, we investigate the electronic stopping power of self-irradiated silicon through non-adiabatic dynamics simulations. For specific velocities above 0.6 atom units, electronic stopping shows a…

We present an approach for reconstructing the distribution of electronic internal quantum pressure in the electronic continuum of solids from the experimental electron density. Using the formalism of the density functional theory, we obtain…

The formation of correlated structures is of importance in many diverse contexts such as strongly coupled plasmas, soft matter, and even biological mediums. In all these contexts the dynamics are mainly governed by electrostatic…

The simulation of transmission electron microscopy (TEM) images or diffraction patterns is often required to interpret their contrast and extract specimen features. This is especially true for high-resolution phase-contrast imaging of…

Cells and other soft particles are often forced to flow in confined geometries in both laboratory and natural environments, where the elastic deformation induces an additional drag and pressure drop across the particle. In contrast with…

As a class of electron-rich materials, electrides demonstrate promising applications in many fields. However, the required high pressure restricts the practical applications to some extent. This study reveals that the unique feature of…

The quantum entanglement entropy of the electrons in one-dimensional hydrogen molecule is quantified locally using an appropriate partitioning of the two-dimensional configuration space. Both the global and the local entanglement entropy…

Dispersed colloidal particles within a suspension can aggregate and spontaneously self-organize into a robust, percolating structure known as a gel. These network-like structures are prevalent in nature and play a critical role in many…

It has been established that the Coulomb interactions can transform the electron gas into a viscous fluid. This fluid is realized in a number of platforms, including graphene and two-dimensional semiconductor heterostructures. The defining…

A two-dimensional electron gas in a static external magnetic field exhibits two distinct collective excitation modes. The lower frequency mode propagates along the periphery of the domain almost freely with an extended lifetime, which is…

Structural changes in a glass due to deformation are subtle and difficult to quantify using conventional imaging and diffraction techniques. Additionally, transmission electron microscopy (TEM) sample preparation using energetic ions often…

Using Brownian dynamics computer simulations we show that a two-dimensional suspension of self-propelled ("active") colloidal particles crystallizes at sufficiently high densities. Compared to the equilibrium freezing of passive particles…