Related papers: Atomic Diffusion in the Surface State of Mott Insu…
We use nonequilibrium dynamical mean-field theory in combination with a recently implemented strong-coupling impurity solver to investigate the relaxation of a Mott insulator after a laser excitation with frequency comparable to the Hubbard…
We propose that the observed low density ``insulating'' phase of a 2D semiconductor system, with the carrier density being just below ($n < n_c$) the so-called critical density where the derivative of resistivity changes sign at low…
We have performed thermal expansion and compressibility measurements on the recently discovered superconducting material NaxCoO2*4xD2O (x=1/3) using neutron powder diffraction over the temperature range 10-295 K and the pressure range 0-0.6…
An atomistic study of the thermal properties of lithiated molybdenum disulfide (MoS2) is presented and an explanation for the experimentally determined anisotropic behavior of the in- and through-plane thermal conductivity is proposed.…
Tungsten is a promising candidate material for plasma-facing armour components in future fusion reactors. A key concern is irradiation-induced degradation of its normally excellent thermal transport properties. In this comprehensive study,…
We investigate adsorption of a gas on the flat surface of a solid deformable adsorbent taking into account thermal fluctuations and analyze in detail the effect of thermal fluctuations on the adsorbent deformation in adsorption. The…
In this article we present a neutron diffraction in-situ study of the thermal evolution and high-temperature structure of layered cobaltites Y(Ba, Sr)Co2 O5+{\delta}. Neutron thermodiffractograms and magnetic susceptibility measurements are…
We study heat transfer in plane Couette flow laden with rigid spherical particles by means of direct numerical simulations using a direct-forcing immersed boundary method to account for the dispersed phase. A volume of fluid approach is…
The transition voltage of an abrupt metal-insulator transition (MIT), observed by applying an electric field to two-terminal devices fabricated on a Mott insulator VO_2 film, decreases with increasing temperature up to 334K. The abrupt…
NiS$_2$ has been widely regarded as a model system to study the bandwidth-controlled Mott transition, as enabled by isovalent Se chemical substitution on the S sites. Motivated by advances in electrolyte gating, we theoretically investigate…
Using a large scale molecular dynamics computer simulation we investigate the dynamics of a supercooled melt of SiO_2. We find that with increasing temperature the temperature dependence of the diffusion constants crosses over from an…
In this work we study the diffusion mechanisms in lithium disilicate melt using molecular dynamics simulation, which has an edge over other simulation methods because it can track down actual atomic rearrangements in materials once a…
We have performed ab-initio lattice dynamics and molecular dynamics studies of Li2X (X=O, S and Se) to understand the ionic conduction in these compounds. The inelastic neutron scattering measurements on Li2O have been performed across its…
In this work, we determine the dissociation line of the nitrogen (N$_2$) hydrate by computer simulation using the TIP4P/Ice model for water and the TraPPE force field for N$_2$. We use the solubility method proposed recently by some of us…
We have investigated the temperature evolution of magnetism and its interrelation with structural parameters in perovskite-based layered compound Sr$_2$IrO$_4$, which is believed to be a $J_{eff}$ = 1/2 Mott insulator. The structural…
This article presents a numerical simulation of solvent diffusion in transition metal dichalcogenide based nanomaterials during solvothermal reaction, leading to layer exfoliation and, consequently, a reduction in the average nanoparticle…
Thermodiffusion in aqueous electrolyte solutions exhibits complex dependencies on temperature, concentration, and salt composition, yet its microscopic origins remain incompletely understood. Here, we employ non-equilibrium molecular…
FeXMn1-XS (0 <x< 0.3) synthesized on the basis of {\alpha}-MnS are the novel Mott-type substances with the rock salt structure. Neutron diffraction study shows that the shift of the Neel temperature of these materials from 150 (x = 0) to…
We investigated temperature dependence of contact resistance of an Au-Ti-Pd2Si ohmic contact to heavily doped n+-Si. The contact resistance increases with temperature owing to conduction through the metal shunts. In this case, the limiting…
We investigate the wetting transitions displayed by the collection of active Brownian particles (ABPs) confined within rigid, impenetrable, flat walls. In our computational study using Brownian dynamics simulations, the wall-particle…