376 research outputs found
Exceptionally strong magnetism in 4d perovskites RTcO3 (R=Ca,Sr,Ba)
The evolution of the magnetic ordering temperature of the 4d3 perovskites
RTcO3 (R=Ca,Sr,Ba) and its relation with its electronic and structural
properties has been studied by means of hybrid density functional theory and
Monte Carlo simulations. When compared to the most widely studied 3d
perovskites the large spatial extent of the 4d shells and their relatively
strong hybridization with oxygen weaken the tendency to form Jahn-Teller like
orbital ordering. This strengthens the superexchange interaction. The resulting
insulating G-type antiferromagnetic ground state is characterized by large
superexchange coupling constants (26-35 meV) and Neel temperatures (750-1200
K). These monotonically increase as a function of the R ionic radius due to the
progressive enhancement of the volume and the associated decrease of the
cooperative rotation of the TcO6 octahedra.Comment: 4 pages, 3 figure
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Mice produce ultrasonic vocalizations by intra-laryngeal planar impinging jets
Rodent ultrasonic vocalizations (USVs) are a vital tool for linking gene mutations to behavior in mouse models of communication disorders, such as autism [1. However, we currently lack an understanding of how physiological and physical mechanisms combine to generate acoustic features of the vocalizations, and thus cannot meaningfully relate those features to experimental treatments. Here we test and provide evidence against the two leading hypotheses explaining USV production: superficial vocal fold vibrations [2, and a hole-tone whistle [3. Instead, we propose and provide theoretical and experimental evidence for an alternative and novel vocal production mechanism: a glottal jet impinging onto the laryngeal inner planar wall. Our data provide a framework for future research on the neuromuscular control of mouse vocal production and for interpreting mouse vocal behavior phenotypes.National Science Foundation (Grant ID: IOS 1257768), Danish Research Council, Carlsberg Foundatio
Superfast Vocal Muscles Control Song Production in Songbirds
Birdsong is a widely used model for vocal learning and human speech, which exhibits high temporal and acoustic diversity. Rapid acoustic modulations are thought to arise from the vocal organ, the syrinx, by passive interactions between the two independent sound generators or intrinsic nonlinear dynamics of sound generating structures. Additionally, direct neuromuscular control could produce such rapid and precisely timed acoustic features if syringeal muscles exhibit rare superfast muscle contractile kinetics. However, no direct evidence exists that avian vocal muscles can produce modulations at such high rates. Here, we show that 1) syringeal muscles are active in phase with sound modulations during song over 200 Hz, 2) direct stimulation of the muscles in situ produces sound modulations at the frequency observed during singing, and that 3) syringeal muscles produce mechanical work at the required frequencies and up to 250 Hz in vitro. The twitch kinematics of these so-called superfast muscles are the fastest measured in any vertebrate muscle. Superfast vocal muscles enable birds to directly control the generation of many observed rapid acoustic changes and to actuate the millisecond precision of neural activity into precise temporal vocal control. Furthermore, birds now join the list of vertebrate classes in which superfast muscle kinetics evolved independently for acoustic communication
Double Exchange Alone Does Not Explain the Resistivity of
The system with has
traditionally been modelled with a ``double exchange'' Hamiltonian, in which it
is assumed that the only relevant physics is the tendency of carrier hopping to
line up neighboring spins. We present a solution of the double exchange model,
show it is incompatible with many aspects of the resistivity data, and propose
that a strong electron-phonon interaction arising from a Jahn-Teller splitting
of the outer Mn d-level plays a crucial role.Comment: Figure available via concentional mail. Contact
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Topological defects and shape of aromatic self-assembled vesicles
We show that the stacking of flat aromatic molecules on a curved surface
results in topological defects. We consider, as an example, spherical vesicles,
self-assembled from molecules with 5- and 6-thiophene cores. We predict that
the symmetry of the molecules influences the number of topological defects and
the resulting equilibrium shape.Comment: accepted as a Letter in the J. Phys. Chem.
Cooperative Jahn-Teller transition and resonant x-ray scattering in thin film
Epitaxial thin films of stoichiometric were grown on substrates using the pulsed laser deposition technique. From the
high resolution x-ray diffraction measurements, the lattice parameters were
determined as a function of temperature and the cooperative Jahn-Teller
transition was found to occur at =573.0 K. Also measured was resonant
x-ray scattering intensity of the orthorhombic (100) peak of
near the Mn K edge from low temperatures to above . We demonstrate that
the integrated intensity of the (100) peak is proportional to the 3/2 power of
the orthorhombic strain at all temperatures, and thus provide an experimental
evidence that the resonant scattering near the Mn K edge in is
largely due to the Jahn-Teller effect.Comment: 13 pages, 4 figure
From chaos to order: Chain-length dependence of the free energy of formation of meso-tetraalkylporphyrin self-assembled monolayer polymorphs
© 2016 American Chemical Society. We demonstrate that systematic errors can be reduced and physical insight gained through investigation of the dependence of free energies for meso-tetraalkylporphyrin self-assembled monolayers (SAMs) polymorphism on the alkyl chain length m. These SAMs form on highly ordered pyrolytic graphite (HOPG) from organic solution, displaying manifold densities and atomic structures. SAMs with m = 11-19 are investigated experimentally while those with m = 6-28 are simulated using density-functional theory (DFT). It is shown that, for m = 15 or more, the alkyl chains crystallize to dominate SAM structure. Meso-tetraalkylporphyrin SAMs of length less than 11 have never been observed, a presumed effect of inadequate surface attraction. Instead, we show that free energies of SAM formation actually enhance as the chain length decreases. The inability to image regular SAMs stems from the appearance of many polymorphic forms of similar free energy, preventing SAM ordering. We also demonstrate a significant odd/even effect in SAM structure arising from packing anomalies. Comparison of the chain-length dependence of formation free energies allows the critical dispersion interactions between molecules, solvent, and substrate to be directly examined. Interpretation of the STM data combined with measured enthalpies indicates that Grimme's D3 explicit-dispersion correction and the implicit solvent correction of Floris, Tomasi and Pascual Ahuir are both quantitatively accurate and very well balanced to each other
Genetic evidence for multiple invasions of subterranean termites into Canada
Modern quantum chemical electronic structure methods typically applied to localized chemical bonding are developed to predict atomic structures and free energies for meso-Tetraalkylporphyrin self-Assembled monolayer (SAM) polymorph formation from organic solution on highly ordered pyrolytic graphite surfaces. Large polymorphdependent dispersion-induced substrate-molecule interactions (e.g., -100 kcal mol-1 to -150 kcal mol-1 for tetratrisdecylporphyrin) are found to drive SAM formation, opposed nearly completely by large polymorph-dependent dispersion-induced solvent interactions (70- 110 kcal mol-1) and entropy effects (25-40 kcal mol-1 at 298 K) favoring dissolution. Dielectric continuum models of the solvent are used, facilitating consideration of many possible SAM polymorphs, along with quantum mechanical/molecular mechanical and dispersion- corrected density functional theory calculations. These predict and interpret newly measured and existing high-resolution scanning tunnelling microscopy images of SAM structure, rationalizing polymorph formation conditions. A wide range of molecular condensed matter properties at room temperature now appear suitable for prediction and analysis using electronic structure calculations
Structural response to O*-O' and magnetic transitions in orthorhombic perovskites
We present a temperature dependent single crystal x-ray diffraction study of
twinned orthorhombic perovskites La1-xCaxMnO3, for x=0.16 and x=0.25. These
data show the evolution of the crystal structure from the ferromagnetic
insulating state to the ferromagnetic metallic state. The data are modelled in
space group Pnma with twin relations based on a distribution of the b axis over
three perpendicular cubic axes. The twin model allows full structure
determination in the presence of up to six twin fractions using the single
crystal x-ray diffraction data.Comment: 13 pages, including 13 figures and 2 table
Measurement of the local Jahn-Teller distortion in LaMnO_3.006
The atomic pair distribution function (PDF) of stoichiometric LaMnO_3 has
been measured. This has been fit with a structural model to extract the local
Jahn-Teller distortion for an ideal Mn(3+)O_6 octahedron. These results are
compared to Rietveld refinements of the same data which give the average
structure. Since the local structure is being measured in the PDF there is no
assumption of long-range orbital order and the real, local, Jahn-Teller
distortion is measured directly. We find good agreement both with published
crystallographic results and our own Rietveld refinements suggesting that in an
accurately stoichiometric material there is long range orbital order as
expected. The local Jahn-Teller distortion has 2 short, 2 medium and 2 long
bonds.Comment: 5 pages, 3 postscript figures, minor change
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