相关论文: Structure Factor and Electronic Structure of Compr…

Confined fluids display complex behavior due to layering and local packing. Here, we disentangle these effects by confining a hard-sphere fluid to the surface of a cylinder, such the circumference extends only over a few particle diameters.…

The structural properties of confined single-file hard-disk fluids are studied analytically by means of a mapping of the original system onto a one-dimensional mixture of non-additive hard rods, the mapping being exact in the polydisperse…

We simulate a hard-sphere liquid in confined geometry where the separation of the two parallel, hard walls is smaller than two particle diameters. By systematically reducing the wall separation we analyze the behavior of structural and…

The structure of the fluid carbon phase in the pressure region of the graphite, diamond, and BC8 solid phase is investigated. We find increasing coordination numbers with an increase in density. From zero to $30$ GPa, the liquid shows a…

The paper presents results of a comprehensive study from first principles into the properties of Ni, Pd, Rh, and Ir crystals under pressure. We calculated elastic constants, phonon spectra, isotherms, Hugoniots, sound velocities, relative…

Velocity and density structure factors are measured over a hydrodynamic range of scales in a horizontal quasi-2d fluidized granular experiment, with packing fractions $\phi\in[10%,40%]$. The fluidization is realized by vertically vibrating…

In the volume fraction range (0.005,0.08), we have obtained the temporal evolution of the structure factor $S(q)$, in extensive numerical simulations of both diffusion-limited and reaction-limited colloid aggregation in three dimensions. We…

Ru$_3$Sn$_7$, an intermetallic compound with advanced catalytic properties, exhibits a complex crystal structure and intriguing electronic properties, making it an attractive candidate for investigations under high-pressure (HP). The…

The structural and electronic properties of Rutherfordium, the newest group IV B element, have been evaluated by first principles density functional theory in scalar relativistic formalism with and without spin-orbit coupling and compared…

The dynamical structure factor of a Coulomb crystal of ions is calculated at arbitrary temperature below the melting point taking into account multi-phonon processes in the harmonic approximation. In a strongly coupled Coulomb ion liquid,…

Using first-principles variable-composition evolutionary methodology, we explored the high-pressure structures of beryllium hydrides between 0 and 400 GPa. We found that BeH$_2$ remains the only stable compound in this pressure range. The…

We implement molecular dynamics simulations in canonical ensemble to study the effect of confinement on a $2d$ crystal of point particles interacting with an inverse power law potential proportional to $r^{-12}$ in a narrow channel. This…

The main goal of this work is to accurately reproduce the structural properties of attractive systems modelled by hard-sphere plus square-well (HS+SW) interaction potential. Based on the optimized random phase approximation (ORPA), the…

A characteristic property of many soft matter systems is an ultrasoft effective interaction between their structural units. This softness often leads to complex behavior. In particular, ultrasoft systems under pressure demonstrate…

We study the quantum hard-rods model and obtain compact analytical expressions for density form factors, and a semi-analytical treatment for dynamic and static structure factors calculations, greatly reducing computational complexity. We…

We have calculated the electronic structure of Eu for the bcc, hcp, and fcc crystal structures for volumes near equilibrium up to a calculated 90 GPa pressure using the augmented-plane wave method in the local-density approximation. The…

The discovery of superconductivity at 200 K in the hydrogen sulfide system at large pressures [1] was a clear demonstration that hydrogen-rich materials can be high-temperature superconductors. The recent synthesis of LaH$_{10}$ with a…

Electronic structures of carbides with the rocksalt structure were calculated by full potential electronic codes solving the Kohn-Sham equation. Bonding characters were analyzed by constructing tight-binding Hamiltonian based on…

Using first-principles calculations, the elastic constants, thermodynamic property and structural phase transition of rhenium diboride under pressure are investigated by means of the pseudopotential plane-waves method, as well as the effect…

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…