8,462 research outputs found
Orbital order, stacking defects and spin-fluctuations in the -electron molecular solid RbO
We examine magnon and orbiton behavior in localized O anti-bonding
molecular orbitals using an effective Kugel-Khomskii Hamiltonian
derived from a two band Hubbard model with hopping parameters taken from {\em
ab initio} density functional calculations. The considerable difference between
intraband and interband hoppings leads to a strong coupling between the spin
wave dispersion and the orbital ground state, providing a straightforward way
of experimentally determining the orbital ground state from the measured magnon
dispersion. The near degeneracy of different orbital ordered states leads to
stacking defects which further modulate spin-fluctuation spectra. Proliferation
of orbital domains disrupts long-range magnetic order, thus causing a
significant reduction in the observed N\'eel temperature.Comment: 5 pages, 2 figure
Lattice density-functional theory of surface melting: the effect of a square-gradient correction
I use the method of classical density-functional theory in the
weighted-density approximation of Tarazona to investigate the phase diagram and
the interface structure of a two-dimensional lattice-gas model with three
phases -- vapour, liquid, and triangular solid. While a straightforward
mean-field treatment of the interparticle attraction is unable to give a stable
liquid phase, the correct phase diagram is obtained when including a suitably
chosen square-gradient term in the system grand potential. Taken this theory
for granted, I further examine the structure of the solid-vapour interface as
the triple point is approached from low temperature. Surprisingly, a novel
phase (rather than the liquid) is found to grow at the interface, exhibiting an
unusually long modulation along the interface normal. The conventional
surface-melting behaviour is recovered only by artificially restricting the
symmetries being available to the density field.Comment: 16 pages, 6 figure
Entropic torque
Quantitative predictions are presented of a depletion-induced torque and
force acting on a single colloidal hard rod immersed in a solvent of hard
spheres close to a planar hard wall. This torque and force, which are entirely
of entropic origin, may play an important role for the key-lock principle,
where a biological macromolecule (the key) is only functional in a particular
orientation with respect to a cavity (the lock)
Depletion potential in hard-sphere mixtures: theory and applications
We present a versatile density functional approach (DFT) for calculating the
depletion potential in general fluid mixtures. In contrast to brute force DFT,
our approach requires only the equilibrium density profile of the small
particles {\em before} the big (test) particle is inserted. For a big particle
near a planar wall or a cylinder or another fixed big particle the relevant
density profiles are functions of a single variable, which avoids the numerical
complications inherent in brute force DFT. We implement our approach for
additive hard-sphere mixtures. By investigating the depletion potential for
high size asymmetries we assess the regime of validity of the well-known
Derjaguin approximation for hard-sphere mixtures and argue that this fails. We
provide an accurate parametrization of the depletion potential in hard-sphere
fluids which should be useful for effective Hamiltonian studies of phase
behavior and colloid structure
Noether symmetries, energy-momentum tensors and conformal invariance in classical field theory
In the framework of classical field theory, we first review the Noether
theory of symmetries, with simple rederivations of its essential results, with
special emphasis given to the Noether identities for gauge theories. Will this
baggage on board, we next discuss in detail, for Poincar\'e invariant theories
in flat spacetime, the differences between the Belinfante energy-momentum
tensor and a family of Hilbert energy-momentum tensors. All these tensors
coincide on shell but they split their duties in the following sense:
Belinfante's tensor is the one to use in order to obtain the generators of
Poincar\'e symmetries and it is a basic ingredient of the generators of other
eventual spacetime symmetries which may happen to exist. Instead, Hilbert
tensors are the means to test whether a theory contains other spacetime
symmetries beyond Poincar\'e. We discuss at length the case of scale and
conformal symmetry, of which we give some examples. We show, for Poincar\'e
invariant Lagrangians, that the realization of scale invariance selects a
unique Hilbert tensor which allows for an easy test as to whether conformal
invariance is also realized. Finally we make some basic remarks on metric
generally covariant theories and classical field theory in a fixed curved
bakground.Comment: 31 pa
Theory of asymmetric non-additive binary hard-sphere mixtures
We show that the formal procedure of integrating out the degrees of freedom
of the small spheres in a binary hard-sphere mixture works equally well for
non-additive as it does for additive mixtures. For highly asymmetric mixtures
(small size ratios) the resulting effective Hamiltonian of the one-component
fluid of big spheres, which consists of an infinite number of many-body
interactions, should be accurately approximated by truncating after the term
describing the effective pair interaction. Using a density functional treatment
developed originally for additive hard-sphere mixtures we determine the zero,
one, and two-body contribution to the effective Hamiltonian. We demonstrate
that even small degrees of positive or negative non-additivity have significant
effect on the shape of the depletion potential. The second virial coefficient
, corresponding to the effective pair interaction between two big spheres,
is found to be a sensitive measure of the effects of non-additivity. The
variation of with the density of the small spheres shows significantly
different behavior for additive, slightly positive and slightly negative
non-additive mixtures. We discuss the possible repercussions of these results
for the phase behavior of binary hard-sphere mixtures and suggest that
measurements of might provide a means of determining the degree of
non-additivity in real colloidal mixtures
Selective-pivot sampling of radial distribution functions in asymmetric liquid mixtures
We present a Monte Carlo algorithm for selectively sampling radial
distribution functions and effective interaction potentials in asymmetric
liquid mixtures. We demonstrate its efficiency for hard-sphere mixtures, and
for model systems with more general interactions, and compare our simulations
with several analytical approximations. For interaction potentials containing a
hard-sphere contribution, the algorithm yields the contact value of the radial
distribution function.Comment: 5 pages, 5 figure
Physical approximations for the nonlinear evolution of perturbations in dark energy scenarios
The abundance and distribution of collapsed objects such as galaxy clusters
will become an important tool to investigate the nature of dark energy and dark
matter. Number counts of very massive objects are sensitive not only to the
equation of state of dark energy, which parametrizes the smooth component of
its pressure, but also to the sound speed of dark energy as well, which
determines the amount of pressure in inhomogeneous and collapsed structures.
Since the evolution of these structures must be followed well into the
nonlinear regime, and a fully relativistic framework for this regime does not
exist yet, we compare two approximate schemes: the widely used spherical
collapse model, and the pseudo-Newtonian approach. We show that both
approximation schemes convey identical equations for the density contrast, when
the pressure perturbation of dark energy is parametrized in terms of an
effective sound speed. We also make a comparison of these approximate
approaches to general relativity in the linearized regime, which lends some
support to the approximations.Comment: 15 pages, 2 figure
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