相关论文: Structure Factor and Electronic Structure of Compr…
We study the ground-state properties of ferromagnetic quasi-one-dimensional quantum wires using the quantum Monte Carlo (QMC) method for various wire widths $b$ and density parameters $r_\text{s}$. The correlation energy, pair-correlation…
Nucleon form factors play an especially important role in studying the dynamics of nucleons and explicit structure of the wave functions at arbitrary nucleon velocity. The purpose of the paper is to explain theoretically all four nucleon…
We analyze structural and conformational properties in a simulated bead-spring model of a non-entangled, supercooled polymer melt. We explore the statics of the model via various structure factors, involving not only the monomers, but also…
At high pressure, the typical behavior of elements dictated by the periodic table - including oxidation numbers, stoichiometries in compounds, and reactivity, to name but a few - is altered dramatically. As pressure is applied, the…
While the 1D Bose gas appears to exhibit superfluid response under certain conditions, it fails the Landau criterion according to the elementary excitation spectrum calculated by Lieb. The apparent riddle is solved by calculating the…
Structure factors obtained from diffraction experiments are one of the most important quantities for characterizing the electronic and structural properties of materials. Methods for calculating this quantity from plane-wave density…
We investigate the basic thermal, mechanical and structural properties of body centred cubic iron ($\alpha$-Fe) at several temperatures and positive loading by means of Molecular Dynamics simulations in conjunction with the embedded-atom…
Alkali metals display unexpected properties at high pressure, including emergence of low symmetry crystal structures, that appear to occur due to enhanced electronic correlations among the otherwise nearly-free conduction electrons. We…
We theoretically investigate the static structure factor of an interacting Fermi gas near the BEC-BCS crossover at large momenta. Due to short-range two-body interactions, we predict that the structure factor of unlike spin correlations…
Rankine-Hugoniot shock adiabats are calculated in the pressure range 1 Mbar-10 Gbar with two atomic-structure models: the atom in a spherical cell and the atom in a jellium of charges. These quantum self-consistent-field models include…
QCD sum rules for the determination of form factors of $\Lambda_b$ and $\Lambda_c$ semileptonic decays are investigated. With a form for the baryonic current appropriate for the limits of the heavy quark symmetries, the different tensor…
The response of underwater structures to a near-field explosion is coupled with the dynamics of the explosion bubble and the surrounding water. This multiphase fluid-structure interaction process is investigated using a model problem that…
First principles linear combinations of Gaussian type orbitals-fitting function (LCGTO-FF) electronic structure calculations are used to study thickness dependencies in the surface energies and work functions of ultra-thin (111) films of…
The spin and charge structure factors are calculated for the Hubbard model on the square lattice near half-filling using a spin-rotation invariant six-slave boson representation. The charge structure factor shows a broad maximum at the zone…
We report a density-functional theory study of the structural and electronic properties of Cd2V2O7 under high-pressure conditions. The calculations have been performed by using first-principle calculations with the CRYSTAL program. The…
Using the density functional theory (DFT) based first-principles investigation, the structural, mechanical, hardness, elastic anisotropy, optoelectronic, and thermal properties of cubic KB2H8 have been studied within the uniform pressure…
The results of electronic structure calculations for a variety of palladium hydrides are presented. The calculations are based on density functional theory and used different local and semilocal approximations. The thermodynamic stability…
First-principles crystal structure search is performed to predict novel rubidium poly-nitrogen materials at high pressure by varying the stoichiometry, i. e. relative quantities of the constituent rubidium and nitrogen atoms. Three…
The dielectric response and structural properties of finite-temperature electron liquids are central to accurately describing the physical behavior of electronic systems. This study presents a robust analytical model for the static…
We have investigated the pressure-induced phase transition and superconducting properties of niobium disulfide (NbS$_2$) based on the density functional theory. The structures of NbS$_2$ at pressures from 0 to 200 GPa were predicted using…