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

Based on random phase approximation (RPA), we numerically calculate dynamical structure factors of a balanced two-dimensional (2D) Fermi superfluid, and discuss their energy, momentum and interaction strength dependence in the 2D BEC-BCS…

We report a series of calculations testing the predictions of the Tran-Blaha functional for the electronic structure and magnetic properties of condensed systems. We find a general improvement in the properties of semiconducting and…

We study the dynamic structure factor of fluctuating elastic thin sheets subject to conservative (athermal) random forcing. In Steinbock, Katzav & Boudaoud, Phys. Rev. Research 4, 033096 (2022), the static structure factor of such a sheet…

Using first-principles density functional theory calculations, we investigate a family of stable two-dimensional crystals with chemical formula $A_2B_2$, where $A$ and $B$ belong to groups IV and V, respectively ($A$ = C, Si, Ge, Sn, Pb;…

Using density functional theory, we determine parameters of tight-binding Hamiltonians for a variety of Fabre charge transfer salts, focusing in particular on the effects of temperature and pressure. Besides relying on previously published…

We develop a microscopic theory of dynamic structure factor to describe the Bogoliubov-Anderson-Goldstone phonon mode and its damping rate in a strongly interacting Fermi gas at finite temperature. It is based on a density functional…

It is well established that the noise correlations measured by time-of-flight imaging in cold-atom experiments, which correspond to the density-density correlations in the momentum space of trapped atomic gases, can probe the spin structure…

The phase stability of the various crystalline structures of the super-heavy element Copernicium was determined based on the first-principles calculations with different levels of the relativistic effects. We utilized the Darwin term,…

Statistical properties of turbulent Rayleigh-Benard convection at low Prandtl numbers (Pr), which are typical for liquid metals such as mercury, gallium or liquid sodium, are investigated in high-resolution three-dimensional spectral…

The structural properties of square-shoulder fluids are derived from the use of the rational function approximation method. The computation of both the radial distribution function and the static structure factor involves mostly analytical…

The zero-temperature dynamical structure factor $S(q,\omega)$ of one-dimensional hard rods is computed using state-of-the-art quantum Monte Carlo and analytic continuation techniques, complemented by a Bethe Ansatz analysis. As the density…

We study the structural and electronic properties of isolated single-wall carbon nanotubes (SWNTs) under hydrostatic pressure using a combination of theoretical techniques: Continuum elasticity models, classical molecular dynamics…

On experimental side, BaFe$_2$As$_2$ without doping has been made superconducting by applying appropriate pressure (2-6 GPa). Here, we use a full-potential linearized augmented plane wave method within the density-functional theory to…

We have calculated the ground state electronic structure of He under pressure from 0 to 1500 GPa using both all-electron full-potential and pseudopotential methods based on the density functional theory (DFT). We find that throughout this…

A recent paper [Lee {\em et al.}, J. Korean Cryt. Growth Cryst. Techn. {\bf 33}, 61 (2023)] provides some experimental indications that Pb$_{10-x}$Cu$_x$(PO$_4$)$_6$O with $x\approx 1$, coined LK-99, might be a room-temperature…

We have investigated the structural, mechanical, electronic and optical properties of Rb-based cubic perovskite RbBaX$_3$ (X = F, Cl, Br, I) under hydrostatic pressure, using first-principle density functional theory (DFT). All RbBaX$_3$…

We obtain an exact analytic expression for the dynamical structure factor of one-dimensional quantum gas of hard rods. Our result is valid for arbitrary many-body state of the system, with finite temperature states and the ground state…

We develop a method to design tunable quasiperiodic structures of particles suspended in a fluid by controlling standing acoustic waves. One application of our results is to ultrasound directed self-assembly, which allows fabricating…

Search for stable high-pressure compounds in the Ti--H system reveals the existence of titanium hydrides with new stoichiometries, including Ibam-Ti$_2$H$_5$, I4/m-Ti$_5$H$_{13}$, I$\bar{4}$-Ti$_5$H$_{14}$, Fddd-TiH$_4$,…

We compute the zero-temperature dynamical structure factor of one-dimensional liquid $^4$He by means of state-of-the-art Quantum Monte Carlo and analytic continuation techniques. By increasing the density, the dynamical structure factor…