616 research outputs found
Optical response of ferromagnetic YTiO_3 studied by spectral ellipsometry
We have studied the temperature dependence of spectroscopic ellipsometry
spectra of an electrically insulating, nearly stoichiometric YTiO_3 single
crystal with ferromagnetic Curie temperature T_C = 30 K. The optical response
exhibits a weak but noticeable anisotropy. Using a classical dispersion
analysis, we identify three low-energy optical bands at 2.0, 2.9, and 3.7 eV.
Although the optical conductivity spectra are only weakly temperature dependent
below 300 K, we are able to distinguish high- and low-temperature regimes with
a distinct crossover point around 100 K. The low-temperature regime in the
optical response coincides with the temperature range in which significant
deviations from Curie-Weiss mean field behavior are observed in the
magnetization. Using an analysis based on a simple superexchange model, the
spectral weight rearrangement can be attributed to intersite d_i^1d_j^1
\longrightarrow d_i^2d_j^0 optical transitions. In particular, Kramers-Kronig
consistent changes in optical spectra around 2.9 eV can be associated with the
high-spin-state (^3T_1) optical transition. This indicates that other
mechanisms, such as weakly dipole-allowed p-d transitions and/or
exciton-polaron excitations, can contribute significantly to the optical band
at 2 eV. The recorded optical spectral weight gain of 2.9 eV optical band is
significantly suppressed and anisotropic, which we associate with complex
spin-orbit-lattice phenomena near ferromagnetic ordering temperature in YTiO_3
Lattice thermal conductivity of graphene with conventionally isotopic defects
The thermal conductivity of doped graphene flake of finite size is
investigated with emphasis on the influence of mass of substituting atoms on
this property. It is shown that the graphene doping by small concentrations of
relatively heavy atoms results in a disproportionately impressive drop of
lattice thermal conductivity.Comment: 12 pages, 3 figure
Ferromagnetism in substituted zinc oxide
Room-temperature ferromagnetism is observed in (110) oriented ZnO films
containing 5 at % of Sc, Ti, V, Fe, Co or Ni, but not Cr, Mn or Cu ions. There
are large moments, 1.9 and 0.5 muB/atom for Co- and Ti-substituted oxides,
respectively. Sc-substituted ZnO shows also a moment of 0.3 muB/Sc.
Magnetization is very anisotropic, with variations of up to a factor three
depending on the orientation of the applied field relative to the R-cut
sapphire substrates. Results are interpreted in terms of a spin-split donor
impurity band model, which can account for ferromagnetism in insulating or
conducting high-k oxides with concentrations of magnetic ions that lie far
below the percolation threshold. The variation of the ferromagnetism with
oxygen pressure used during film growth is evidence of a link between
ferromagnetism and defect concentration.Comment: 15 pages, 4 figure
Could humans recognize odor by phonon assisted tunneling?
Our sense of smell relies on sensitive, selective atomic-scale processes that
are initiated when a scent molecule meets specific receptors in the nose.
However, the physical mechanisms of detection are not clear. While odorant
shape and size are important, experiment indicates these are insufficient. One
novel proposal suggests inelastic electron tunneling from a donor to an
acceptor mediated by the odorant actuates a receptor, and provides critical
discrimination. We test the physical viability of this mechanism using a simple
but general model. Using values of key parameters in line with those for other
biomolecular systems, we find the proposed mechanism is consistent both with
the underlying physics and with observed features of smell, provided the
receptor has certain general properties. This mechanism suggests a distinct
paradigm for selective molecular interactions at receptors (the swipe card
model): recognition and actuation involve size and shape, but also exploit
other processes.Comment: 10 pages, 1 figur
Quantum Electrical Dipole in Triangular Systems: a Model for Spontaneous Polarity in Metal Clusters
Triangular symmetric molecules with mirror symmetry perpendicular to the
3-fold axis are forbidden to have a fixed electrical dipole moment. However, if
the ground state is orbitally degenerate and lacks inversion symmetry, then a
``quantum'' dipole moment does exist. The system of 3 electrons in D_3h
symmetry is our example. This system is realized in triatomic molecules like
Na_3. Unlike the fixed dipole of a molecule like water, the quantum moment does
not point in a fixed direction, but lies in the plane of the molecule and takes
quantized values +/- mu_0 along any direction of measurement in the plane. An
electric field F in the plane leads to a linear Stark splitting +/- mu_0 F}. We
introduce a toy model to study the effect of Jahn-Teller distortions on the
quantum dipole moment. We find that the quantum dipole property survives when
the dynamic Jahn-Teller effect is included, if the distortion of the molecule
is small. Linear Stark splittings are suppressed in low fields by molecular
rotation, just as the linear Stark shift of water is suppressed, but will be
revealed in moderately large applied fields and low temperatures. Coulomb
correlations also give a partial suppression.Comment: 10 pages with 7 figures included; thoroughly revised with a new
coauthor; final minor change
Exchange between deep donors in semiconductors: a quantum defect approach
Exchange interactions among defects in semiconductors are commonly treated
within effective-mass theory using a scaled hydrogenic wave-function. However
such a wave-function is only applicable to shallow impurities; here we present
a simple but robust generalization to treat deep donors, in which we treat the
long-range part of the wavefunction using the well established quantum defect
theory, and include a model central-cell correction to fix the bound-state
eigenvalue at the experimentally observed value. This allows us to compute the
effect of binding energy on exchange interactions as a function of donor
distance; this is a significant quantity given recent proposals to carry out
quantum information processing using deep donors. As expected, exchange
interactions are suppressed (or increased), compared to the hydrogenic case, by
the greater localization (or delocalization) of the wavefunctions of deep
donors (or `super-shallow' donors with binding energy less then the hydrogenic
value). The calculated results are compared with a simple scaling of the
Heitler-London hydrogenic exchange; the scaled hydrogenic results give the
correct order of magnitude but fail to reproduce quantitatively our
calculations. We calculate the donor exchange in silicon including inter-valley
interference terms for donor pairs along the direction, and also show
the influence of the donor type on the distribution of nearest-neighbour
exchange constants at different concentrations. Our methods can be used to
compute the exchange interactions between two donor electrons with arbitrary
binding energy.Comment: 11 pages, 10 figures, RevTeX
A tight binding model for water
We demonstrate for the first time a tight binding model for water
incorporating polarizable anions. A novel aspect is that we adopt a "ground up"
approach in that properties of the monomer and dimer only are fitted.
Subsequently we make predictions of the structure and properties of hexamer
clusters, ice-XI and liquid water. A particular feature, missing in current
tight binding and semiempirical hamiltonians, is that we reproduce the almost
two-fold increase in molecular dipole moment as clusters are built up towards
the limit of bulk liquid. We concentrate on properties of liquid water which
are very well rendered in comparison with experiment and published density
functional calculations. Finally we comment on the question of the contrasting
densities of water and ice which is central to an understanding of the
subtleties of the hydrogen bond
Mesoscopic modelling of conducting and semiconducting polymers
We present generalized Monte Carlo calculations to assess the effects of texture and related key factors on the properties of polymer-based light emitting diodes. We, describe one class of mesoscopic model giving specific realizations of the polymer network. The model, with simple physically based rules, shows the effects of polymer structural order on current flow, trapping and radiative and non-radiative charge recombination within the polymer layer. Interactions between charges are included explicitly, as are image interactions with the electrodes. It is important that these Coulomb interactions are not simplified to an averaged space charge, since the local interactions can lead to effective trapping of charge, even in the absence of defective chains or impurity trapping. There proves to be an important role for trapping, in which charges are localized for times long compared with transit times. The competition between current flow, trapping and radiative and non-radiative charge recombination means that some of the trends are not intuitively obvious. For example, if radiative recombination occurs only on short polymer chains, as is the case for certain polymer systems, the internal efficiency appears to saturate for a concentration of these shorter luminescent chains of about 20-30%. As the proportion of shorter chains increases, trapping increases, whereas current efficiency decreases. Our approach provides a natural link between atomistic models of individual polymer molecules and the macroscopic descriptions of device modelling. Such mesoscopic models provide a means to design better film structures, and hence to optimize the effectiveness of new organic materials in a range of applications
Dipole-active optical phonons in YTiO_3: ellipsometry study and lattice-dynamics calculations
The anisotropic complex dielectric response was accurately extracted from
spectroscopic ellipsometry measurements at phonon frequencies for the three
principal crystallographic directions of an orthorhombic (Pbnm) YTiO_3 single
crystal. We identify all twenty five infrared-active phonon modes allowed by
symmetry, 7B_1u, 9B_2u, and 9B_3u, polarized along the c-, b-, and a-axis,
respectively. From a classical dispersion analysis of the complex dielectric
functions \tilde\epsilon(\omega) and their inverses -1/\tilde\epsilon(\omega)
we define the resonant frequencies, widths, and oscillator strengths of the
transverse (TO) and longitudinal (LO) phonon modes. We calculate
eigenfrequencies and eigenvectors of B_1u, B_2u, and B_3u normal modes and
suggest assignments of the TO phonon modes observed in our ellipsometry spectra
by comparing their frequencies and oscillator strengths with those resulting
from the present lattice-dynamics study. Based on these assignments, we
estimate dynamical effective charges of the atoms in the YTiO_3 lattice. We
find that, in general, the dynamical effective charges in YTiO_3 lattice are
typical for a family of perovskite oxides. By contrast to a ferroelectric
BaTiO_3, the dynamical effective charge of oxygen related to a displacement
along the c-axis does not show the anomalously large value. At the same time,
the dynamical effective charges of Y and ab-plane oxygen exhibit anisotropy,
indicating strong hybridization along the a-axis.Comment: 8 pages, 7 figure
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