2,828 research outputs found
Point force manipulation and activated dynamics of polymers adsorbed on structured substrates
We study the activated motion of adsorbed polymers which are driven over a
structured substrate by a localized point force.Our theory applies to
experiments with single polymers using, for example, tips of scanning force
microscopes to drag the polymer.We consider both flexible and semiflexible
polymers,and the lateral surface structure is represented by double-well or
periodic potentials. The dynamics is governed by kink-like excitations for
which we calculate shapes, energies, and critical point forces. Thermally
activated motion proceeds by the nucleation of a kink-antikink pair at the
point where the force is applied and subsequent diffusive separation of kink
and antikink. In the stationary state of the driven polymer, the collective
kink dynamics can be described by an one-dimensional symmetric simple exclusion
process.Comment: 7 pages, 2 Figure
Piezoelectric control of the magnetic anisotropy via interface strain coupling in a composite multiferroic structure
We investigate theoretically the magnetic dynamics in a
ferroelectric/ferromagnetic heterostructure coupled via strain-mediated
magnetoelectric interaction. We predict an electric field-induced magnetic
switching in the plane perpendicular to the magneto-crystalline easy axis, and
trace this effect back to the piezoelectric control of the magnetoelastic
coupling. We also investigate the magnetic remanence and the electric
coercivity
Fcc breathing instability in BaBiO_3 from first principles
We present first-principles density-functional calculations using the local
density approximation to investigate the structural instability of cubic
perovskite BaBiO_3. This material might exhibit charge disproportionation and
some evidence thereof has been linked to the appearance of an additional,
fourth peak in the experimental IR spectrum. However, our results suggest that
the origin of this additional peak can be understood within the picture of a
simple structural instability. While the true instability consists of an
oxygen-octahedra breathing distortion and a small octahedra rotation, we find
that the breathing alone in a fcc-type cell doubling is sufficient to explain
the fourth peak in the IR spectrum. Our results show that the oscillator
strength of this particular mode is of the same order of magnitude as the other
three modes, in agreement with experiment.Comment: submitted to PRB, completely revised version after referee repor
Polar phonons and intrinsic dielectric response of the ferromagnetic insulating spinel CdCrS from first principles
We have studied the dielectric properties of the ferromagnetic spinel
CdCrS from first principles. Zone-center phonons and Born effective
charges were calculated by frozen-phonon and Berry phase techniques within
LSDA+U. We find that all infrared-active phonons are quite stable within the
cubic space group. The calculated static dielectric constant agrees well with
previous measurements. These results suggest that the recently observed
anomalous dielectric behavior in CdCrS is not due to the softening of a
polar mode. We suggest further experiments to clarify this point
Enhancement of piezoelectricity in a mixed ferroelectric
We use first-principles density-functional total energy and polarization
calculations to calculate the piezoelectric tensor at zero temperature for both
cubic and simple tetragonal ordered supercells of Pb_3GeTe_4. The largest
piezoelectric coefficient for the tetragonal configuration is enhanced by a
factor of about three with respect to that of the cubic configuration. This can
be attributed to both the larger strain-induced motion of cations relative to
anions and higher Born effective charges in the tetragonal case. A normal mode
decomposition shows that both cation ordering and local relaxation weaken the
ferroelectric instability, enhancing piezoelectricity.Comment: 5 pages, revtex, 2 eps figure
d0 Perovskite-Semiconductor Electronic Structure
We address the low-energy effective Hamiltonian of electron doped d0
perovskite semiconductors in cubic and tetragonal phases using the k*p method.
The Hamiltonian depends on the spin-orbit interaction strength, on the
temperature-dependent tetragonal distortion, and on a set of effective-mass
parameters whose number is determined by the symmetry of the crystal. We
explain how these parameters can be extracted from angle resolved
photo-emission, Raman spectroscopy, and magneto-transport measurements and
estimate their values in SrTiO3
First-principles theory of ferroelectric phase transitions for perovskites: The case of BaTiO3
We carry out a completely first-principles study of the ferroelectric phase
transitions in BaTiO. Our approach takes advantage of two features of these
transitions: the structural changes are small, and only low-energy distortions
are important. Based on these observations, we make systematically improvable
approximations which enable the parameterization of the complicated energy
surface. The parameters are determined from first-principles total-energy
calculations using ultra-soft pseudopotentials and a preconditioned
conjugate-gradient scheme. The resulting effective Hamiltonian is then solved
by Monte Carlo simulation. The calculated phase sequence, transition
temperatures, latent heats, and spontaneous polarizations are all in good
agreement with experiment. We find the transitions to be intermediate between
order-disorder and displacive character. We find all three phase transitions to
be of first order. The roles of different interactions are discussed.Comment: 33 pages latex file, 9 figure
Formalizing Mathematical Knowledge as a Biform Theory Graph: A Case Study
A biform theory is a combination of an axiomatic theory and an algorithmic
theory that supports the integration of reasoning and computation. These are
ideal for formalizing algorithms that manipulate mathematical expressions. A
theory graph is a network of theories connected by meaning-preserving theory
morphisms that map the formulas of one theory to the formulas of another
theory. Theory graphs are in turn well suited for formalizing mathematical
knowledge at the most convenient level of abstraction using the most convenient
vocabulary. We are interested in the problem of whether a body of mathematical
knowledge can be effectively formalized as a theory graph of biform theories.
As a test case, we look at the graph of theories encoding natural number
arithmetic. We used two different formalisms to do this, which we describe and
compare. The first is realized in , a version of Church's
type theory with quotation and evaluation, and the second is realized in Agda,
a dependently typed programming language.Comment: 43 pages; published without appendices in: H. Geuvers et al., eds,
Intelligent Computer Mathematics (CICM 2017), Lecture Notes in Computer
Science, Vol. 10383, pp. 9-24, Springer, 201
Temperature-dependent Raman scattering of DyScO3 and GdScO3 single crystals
We report a temperature-dependent Raman scattering investigation of DyScO3
and GdScO3 single crystals from room temperature up to 1200 {\deg}C. With
increasing temperature, all modes decrease monotonously in wavenumber without
anomaly, which attests the absence of a structural phase transition. The high
temperature spectral signature and extrapolation of band positions to higher
temperatures suggest a decreasing orthorhombic distortion towards the ideal
cubic structure. Our study indicates that this orthorhombic-to-cubic phase
transition is close to or higher than the melting point of both rare-earth
scandates (\approx 2100 {\deg}C), which might exclude the possibility of the
experimental observation of such a phase transition before melting. The
temperature-dependent shift of Raman phonons is also discussed in the context
of thermal expansion
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