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

The electron and phonon spectra, as well as the density of electron and phonon states of the stable orthorhombic structure of hydrogen sulfide (SH2) at pressures 100-180 GPa have been calculated. It is found that the set of parallel planes…

Using an unbiased quantum Monte Carlo method, we obtain convincing evidence of the existence of a checkerboard supersolid at a {\it commensurate} filling factor 1/2 (commensurate supersolid) in the soft-core Bose-Hubbard model with…

Using first principles simulations we have investigated the structural and bonding properties of dense fluid oxygen up to 180 GPa. We have found that band gap closure occurs in the molecular liquid, with a "slow" transition from a…

We describe a set of techniques for performing large scale ab initio calculations using multigrid accelerations and a real-space grid as a basis. The multigrid methods provide effective convergence acceleration and preconditioning on all…

The quasi-one-dimensional (q1D) material Rb$_2$Mo$_6$Se$_6$ has been proposed to display a nontrivial combination of low-dimensional fluctuations and a dynamical charge density wave (CDW) at ambient pressure. This may lead to a progressive…

The dynamic structure factor of superfluid $^4$He has been investigated at very low temperatures by inelastic neutron scattering. The measurements combine different incoming energies resulting in an unprecedentedly large dynamic range with…

Resolving the interplay between magnetic interactions and structural properties in strongly correlated materials through a quantitatively accurate approach has been a major challenge in condensed matter physics. Here we apply highly…

We investigated structural changes, phase diagram, and vibrational properties of hydrogen hydrate in filled-ice phase C2 by using first principles molecular dynamics simulation. It was found that the experimentally reported 'cubic'…

The ''polymer reference interaction site model'' (PRISM) integral equation theory is used to determine the structure factor of rigid dendrimers in solution. The theory is quite successful in reproducing experimental structure factors for…

We report the structural, vibrational and electrical transport properties up to 16 GPa of the 1T-TiTe2, a prominent layered 2D system, which is predicted to show a series of topologically trivial - nontrivial transitions under hydrostatic…

The accurate calculation of excited state properties of interacting electrons in the condensed phase is an immense challenge in computational physics. Here, we use state-of-the-art equation-of-motion coupled-cluster theory with single and…

The pressure spectrum and structure function in homogeneous steady turbulence of an incompressible fluid is studied using direct numerical simulation. The resolution of the simulation is up to $1024^3$ and the Taylor microscale Reynolds…

We use powder x-ray diffraction to study the effect of pressure on the crystal structure of the honeycomb rhodate Li$_2$RhO$_3$. We observe low-pressure ($P$$<$$P_{c1}$ = 6.5 GPa) and high-pressure ($P$$>$$P_{c2}$ = 14 GPa) regions…

Using quantum Monte Carlo simulations along with higher-order spin-wave theory, bond-operator and strong-coupling expansions, we analyse the dynamical spin structure factor of the spin-half Heisenberg model on the square-lattice bilayer. We…

The structural properties of Thallium (III) oxide (Tl2O3) have been studied both experimentally and theoretically under compression at room temperature. X-ray powder diffraction measurements up to 37.7 GPa have been complemented with ab…

Group I/II materials exhibit unexpected structural phase transitions at high pressures, providing potential insight into the origins of elemental superconductivity. We present here a computational study of elemental barium and binary…

Elements of group I in the Periodic table have valence electrons of s-type and are usually considered as simple metals. Crystal structures of these elements at ambient pressure are close-packed and high-symmetry of bcc and fcc types,…

Small-angle scattering is a commonly used tool to analyze the dispersion of nanoparticles in all kinds of matrices. Besides some obvious cases, the associated structure factor is often complex and cannot be reduced to a simple interparticle…

Superconductivity is observed with critical temperature $T_{c}$ = 2.0 K in self-flux-grown single crystals of $CaBi_{2}$. This material adopts the $ZrSi_{2}$ structure type with lattice parameters a = 4.696(1) $\AA$, b = 7.081(2) $\AA$ and…

We report the results of an experimental study of a colloid fluid confined to a quasi-one dimensional (q1D) ribbon channel as a function of channel width and colloid density. Our findings confirm the principal predictions of previous…