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We simulate the liquid silicon surface with first-principles molecular dynamics in a slab geometry. We find that the atom-density profile presents a pronounced layering, similar to those observed in low-temperature liquid metals like Ga and…
Transport of molecules across membrane channels is investigated theoretically using exactly solvable discrete stochastic site-binding models. It is shown that the interaction potential between molecules and the channel has a strong effect…
Comparison is made of the electronic structure of the little-studied layered transition metal oxide LiNbO$_2$ with that of Na$_x$CoO$_2$, which has attracted tremendous interest since superconductivity was discovered in its hydrate.…
The behavior of electrons in the conduction band of TiO2 and other transition-metal oxides is key to the many applications of these materials. Experiments seem to produce conflicting results: optical and spin-resonance techniques reveal…
We report a comprehensive first-principles study of the thermodynamics and transport of intrinsic point defects in layered oxide cathode materials LiMO$_2$ (M=Co, Ni), using density-functional theory and the Heyd-Scuseria-Ernzerhof screened…
The evolution of the atomic structures of the combinatorial library of Sm-substituted thin film BiFeO3 along the phase transition boundary from the ferroelectric rhombohedral phase to the non-ferroelectric orthorhombic phase is explored…
The distribution of ions at the air/water interface plays a decisive role in many natural processes. It is generally understood that polarizable ions with low charge density are surface-active, implying they sit on top of the water surface.…
Oxygen vacancies in nickelates are known to introduce a variety of emergent phenomena and are considered to significantly affect conductivity. Few studies have examined real-space evidence for oxygen vacancies on the surface, particularly…
Electrostatic interactions fundamentally govern the structure and transport of electrolytes. In concentrated electrolytes, however, electrostatic and steric correlations, together with ion-solvent coupling, give rise to complex behavior,…
We study the interplay between coherent transport by tunneling and diffusive transport through classically chaotic phase-space regions, as it is reflected in the Floquet spectrum of the periodically driven quartic double well. The tunnel…
Ion channels form pores across the lipid bilayer, selectively allowing inorganic ions to cross the membrane down their electrochemical gradient. While the study of ion desolvation free-energies have attracted much attention, the role of…
Percolation theory and the associated conductance networks have provided deep insights into the flow and transport properties of a vast number of heterogeneous materials and media. In practically all cases, however, the conductance of the…
We investigate the transport dynamics of elongated particles in cellular vortical flows that undergo spatial oscillations over time. Experimental flow visualizations reveal mixed flow fields with chaotic and elliptic regions coexisting.…
We study the phase diagram of the sine circle map lattice with random initial conditions and identify the various types of dynamical behaviour which appear here. We focus on the regions which show spatio-temporal intermittency and…
Solid-state materials with high ionic conduction are necessary to many technologies including all-solid-state Li-ion batteries. Understanding how crystal structure dictates ionic diffusion is at the root of the development of fast ionic…
In this paper we use an ab-initio quantum transport approach to study the electron current flowing through lithiated SnO anodes for potential applications in Li-ion batteries. By investigating a set of lithiated structures with varying…
Motivated by a goal of realizing spin-orbit coupling (SOC) beyond one-dimension (1D), we propose and analyze a method to generate an effective 2D SOC in bilayer BECs with laser-assisted inter-layer tunneling. We show that an interplay…
The formation of silicon monosulfide (SiS) in space appears to be a difficult process, but the present work is showing that a previously excluded pathway may contribute to its astronomical abundance. Reaction of the radicals SH + SiH…
Dielectric microstructures have been reported to have negative influences on perm-selective ion transportation because ions do not migrate in areas where the structures are located. However, the structure can promote the transportation if…
We present both time-averaged and time-resolved transport measurements of a two-dimensional electron (Wigner) crystal on the surface of superfluid helium confined in a narrow microchannel. We find that the field-current characteristics of…