280 research outputs found
Random phase approximation up to the melting point: Impact of anharmonicity and nonlocal many-body effects on the thermodynamics of Au
Application of the generalized gradient corrected functional within standard density-functional theory results in a dramatic failure for Au, leading to divergent thermodynamic properties well below the melting point. By combining the upsampled thermodynamic integration using Langevin dynamics technique with the random phase approximation, we show that inclusion of nonlocal many-body effects leads to a stabilization and to an excellent agreement with experiment. © Published by the American Physical Society
Dielectric properties of nano-confined water: a canonical thermopotentiostat approach
We introduce a novel approach to sample the canonical ensemble at constant
temperature and applied electric potential. Our approach can be
straightforwardly implemented into any density-functional theory code. Using
thermopotentiostat molecular dynamics simulations allows us to compute the
dielectric constant of nano-confined water without any assumptions for the
dielectric volume. Compared to the commonly used approach of calculating
dielectric properties from polarization fluctuations, our thermopotentiostat
technique reduces the required computational time by two orders of magnitude
Interwire coupling for In(4x1) /Si(111) probed by surface transport
The In/Si(111) system reveals an anisotropy in the electrical conductivity and is a prototype system for atomic wires on surfaces. We use this system to study and tune the interwire interaction by adsorption of oxygen. Through rotational square four-tip transport measurements, both the parallel (σ||) and perpendicular (σ⊥) components are measured separately. The analysis of the I(V) curves reveals that σ⊥ is also affected by adsorption of oxygen, showing clearly an effective interwire coupling, in agreement with density-functional-theory-based calculations of the transmittance. In addition to these surface-state mediated transport channels, we confirm the existence of conducting parasitic space-charge layer channels and address the importance of substrate steps by performing the transport measurements of In phases grown on Si(111) mesa structures.DFG/FOR/170
Minimal Model for Sand Dunes
We propose a minimal model for aeolian sand dunes. It combines an analytical
description of the turbulent wind velocity field above the dune with a
continuum saltation model that allows for saturation transients in the sand
flux. The model provides a qualitative understanding of important features of
real dunes, such as their longitudinal shape and aspect ratio, the formation of
a slip face, the breaking of scale invariance, and the existence of a minimum
dune size.Comment: 4 pages, 4 figures, replaced with publishd versio
Corridors of barchan dunes: stability and size selection
Barchans are crescentic dunes propagating on a solid ground. They form dune
fields in the shape of elongated corridors in which the size and spacing
between dunes are rather well selected. We show that even very realistic models
for solitary dunes do not reproduce these corridors. Instead, two instabilities
take place. First, barchans receive a sand flux at their back proportional to
their width while the sand escapes only from their horns. Large dunes
proportionally capture more than they loose sand, while the situation is
reversed for small ones: therefore, solitary dunes cannot remain in a steady
state. Second, the propagation speed of dunes decreases with the size of the
dune: this leads -- through the collision process -- to a coarsening of barchan
fields. We show that these phenomena are not specific to the model, but result
from general and robust mechanisms. The length scales needed for these
instabilities to develop are derived and discussed. They turn out to be much
smaller than the dune field length. As a conclusion, there should exist further
- yet unknown - mechanisms regulating and selecting the size of dunes.Comment: 13 pages, 13 figures. New version resubmitted to Phys. Rev. E.
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