248 research outputs found
Structural and Magnetic Properties of Pyrochlore Solid Solutions (Y,Lu)2Ti2-x(Nb,Ta)xO7+/-y
The synthesis and characterization of the pyrochlore solid solutions,
Y2Ti2-xNbxO7-y, Lu2Ti2-xNbxO7-y, Y2Ti2-xTaxO7-y and Lu2TiTaO7-y (-0.4<y<0.5),
is described. Synthesis at 1600 C, and 10-5 Torr yields oxygen deficiency in
all systems. All compounds are found to be paramagnetic and semiconducting,
with the size of the local moments being less, in some cases substantially
less, than the expected value for the number of nominally unpaired electrons
present. Thermogravimetric analysis (TGA) shows that all compounds can be fully
oxidized while retaining the pyrochlore structure, yielding oxygen rich
pyrochlores as white powders. Powder neutron diffraction of Y2TiNbO7-based
samples was done. Refinement of the data for oxygen deficient Y2TiNbO6.76
indicates the presence of a distribution of oxygen over the 8b and 48f sites.
Refinement of the data for oxygen rich Y2TiNbO7.5 shows these sites to be
completely filled, with an additional half filling of the 8a site. The magnetic
and TGA data strongly suggest a preference for a Ti3+/(Nb,Ta)5+ combination, as
opposed to Ti4+/(Nb,Ta)4+, in this pyrochlore family. In addition, the evidence
clearly points to Ti3+ as the source of the localized moments, with no evidence
for localized Nb4+ moments.Comment: Accepted to Journal of Solid State Chemistr
Structural Disorder, Octahedral Coordination, and 2-Dimensional Ferromagnetism in Anhydrous Alums
The crystal structures of the triangular lattice, layered anhydrous alums
KCr(SO4)2, RbCr(SO4)2 and KAl(SO4)2 are characterized by X-ray and neutron
powder diffraction at temperatures between 1.4 and 773 K. The compounds all
crystallize in the space group P-3, with octahedral coordination of the
trivalent cations. In all cases, small amounts of disorder in the stacking of
the triangular layers of corner sharing MO6 octahedra and SO4 tetrahedra is
seen, with the MO6-SO4 network rotated in opposite directions between layers.
The electron diffraction study of KCr(SO4)2 supports this model, which on
average can be taken to imply trigonal prismatic coordination for the M3+ ions;
as was previously reported for the prototype anhydrous alum KAl(SO4)2. The
temperature dependent magnetic susceptibilities for ACr(SO4)2 (A = K,Rb,Cs)
indicate the presence of predominantly ferromagnetic interactions. Low
temperature powder neutron diffraction reveals that the magnetic ordering is
ferromagnetic in-plane, with antiferromagnetic ordering between planes below 3
K.Comment: Accepted to the Journal of Solid State Chemistr
Large scale numerical investigation of excited states in poly(phenylene)
A density matrix renormalisation group scheme is developed, allowing for the
first time essentially exact numerical solutions for the important excited
states of a realistic semi-empirical model for oligo-phenylenes. By monitoring
the evolution of the energies with chain length and comparing them to the
experimental absorption peaks of oligomers and thin films, we assign the four
characteristic absorption peaks of phenyl-based polymers. We also determine the
position and nature of the nonlinear optical states in this model.Comment: RevTeX, 10 pages, 4 eps figures included using eps
Clouds, shadows, or twilight? Mayfly nymphs recognise the difference
1. We examined the relative changes in light intensity that initiate night-time locomotor activity changes in nymphs of the mayfly, Stenonema modestum (Heptageniidae). Tests were carried out in a laboratory stream to examine the hypothesis that nymphs increase their locomotion in response to the large and sustained reductions in relative light intensity that take place during twilight but not to short-term daytime light fluctuations or a minimum light intensity threshold. Ambient light intensity was reduced over a range of values representative of evening twilight. Light was reduced over the same range of intensities either continuously or in discrete intervals while at the same time nymph activity on unglazed tile substrata was video recorded.
2. Nymphs increased their locomotor activity during darkness in response to large, sustained relative light decreases, but not in response to short-term, interrupted periods of light decrease. Nymphs did not recognise darkness unless an adequate light stimulus, such as large and sustained relative decrease in light intensity, had taken place.
3. We show that nymphs perceive light change over time and respond only after a lengthy period of accumulation of light stimulus. The response is much lengthier than reported for other aquatic organisms and is highly adaptive to heterogeneous stream environments
The low-lying excitations of polydiacetylene
The Pariser-Parr-Pople Hamiltonian is used to calculate and identify the
nature of the low-lying vertical transition energies of polydiacetylene. The
model is solved using the density matrix renormalisation group method for a
fixed acetylenic geometry for chains of up to 102 atoms. The non-linear optical
properties of polydiacetylene are considered, which are determined by the
third-order susceptibility. The experimental 1Bu data of Giesa and Schultz are
used as the geometric model for the calculation. For short chains, the
calculated E(1Bu) agrees with the experimental value, within solvation effects
(ca. 0.3 eV). The charge gap is used to characterise bound and unbound states.
The nBu is above the charge gap and hence a continuum state; the 1Bu, 2Ag and
mAg are not and hence are bound excitons. For large chain lengths, the nBu
tends towards the charge gap as expected, strongly suggesting that the nBu is
the conduction band edge. The conduction band edge for PDA is agreed in the
literature to be ca. 3.0 eV. Accounting for the strong polarisation effects of
the medium and polaron formation gives our calculated E(nBu) ca. 3.6 eV, with
an exciton binding energy of ca. 1.0 eV. The 2Ag state is found to be above the
1Bu, which does not agree with relaxed transition experimental data. However,
this could be resolved by including explicit lattice relaxation in the Pariser-
Parr-Pople-Peierls model. Particle-hole separation data further suggest that
the 1Bu, 2Ag and mAg are bound excitons, and that the nBu is an unbound
exciton.Comment: LaTeX, 23 pages, 4 postscript tables and 8 postscript figure
First principles electronic structure of spinel LiCr2O4: A possible half-metal?
We have employed first-principles electronic structure calculations to
examine the hypothetical (but plausible) oxide spinel, LiCr2O4 with the d^{2.5}
electronic configuration. The cell (cubic) and internal (oxygen position)
structural parameters have been obtained for this compound through structural
relaxation in the first-principles framework. Within the one-electron band
picture, we find that LiCr2O4 is magnetic, and a candidate half-metal. The
electronic structure is substantially different from the closely related and
well known rutile half-metal CrO2. In particular, we find a smaller conduction
band width in the spinel compound, perhaps as a result of the distinct topology
of the spinel crystal structure, and the reduced oxidation state. The magnetism
and half-metallicity of LiCr2O4 has been mapped in the parameter space of its
cubic crystal structure. Comparisons with superconducting LiTi2O4 (d^{0.5}),
heavy-fermion LiV2O4 (d^{1.5}) and charge-ordering LiMn2O4 (d^{3.5}) suggest
the effectiveness of a nearly-rigid band picture involving simple shifts of the
position of E_F in these very different materials. Comparisons are also made
with the electronic structure of ZnV2O4 (d^{2}), a correlated insulator that
undergoes a structural and antiferromagnetic phase transition.Comment: 9 pages, 7 Figures, version as published in PR
Imaging markers associated with the development of post-stroke depression and apathy: results of the cognition and affect after stroke - a prospective evaluation of risks study
Introduction: It has been suggested that the development of post-stroke apathy (PSA) and depression (PSD) may be more strongly associated with generalised brain pathology, rather than the stroke lesion itself. The present study aimed to investigate associations between imaging markers of lesion-related and generalised brain pathology and the development of PSA and PSD during a one-year follow-up.Patients and methods: In a prospective cohort study, 188 stroke patients received 3-Tesla MRI at baseline (three months post-stroke) for evaluation of lesion-related, vascular, and degenerative brain pathology. Presence of lacunes, microbleeds, white matter hyperintensities, and enlarged perivascular spaces was summed to provide a measure of total cerebral small vessel disease (cSVD) burden (range 0-4). The Mini International Neuropsychiatric Interview and Apathy Evaluation Scale were administered at baseline and repeated at 6- and 12-month follow-up to define presence of PSD and PSA, respectively.Results: Population-averaged logistic regression models showed that global brain atrophy and severe cSVD burden (score 3-4) were significantly associated with the odds of having PSA (ORGEE 5.33, 95% CI 1.99-14.25 and 3.04, 95% CI 1.20-7.69, respectively), independent of stroke lesion volume and co-morbid PSD. Medium cSVD burden (score 2) was significantly associated with the odds of having PSD (ORGEE 2.92, 95% CI 1.09-7.78), independent of stroke lesion volume, co-morbid PSA, and pre-stroke depression. No associations were found with lesion-related markers.Conclusions: The results suggest that generalised degenerative and vascular brain pathology, rather than lesion-related pathology, is an important predictor for the development of PSA, and less strongly for PSD
Energy Flow in the Hadronic Final State of Diffractive and Non-Diffractive Deep-Inelastic Scattering at HERA
An investigation of the hadronic final state in diffractive and
non--diffractive deep--inelastic electron--proton scattering at HERA is
presented, where diffractive data are selected experimentally by demanding a
large gap in pseudo --rapidity around the proton remnant direction. The
transverse energy flow in the hadronic final state is evaluated using a set of
estimators which quantify topological properties. Using available Monte Carlo
QCD calculations, it is demonstrated that the final state in diffractive DIS
exhibits the features expected if the interaction is interpreted as the
scattering of an electron off a current quark with associated effects of
perturbative QCD. A model in which deep--inelastic diffraction is taken to be
the exchange of a pomeron with partonic structure is found to reproduce the
measurements well. Models for deep--inelastic scattering, in which a
sizeable diffractive contribution is present because of non--perturbative
effects in the production of the hadronic final state, reproduce the general
tendencies of the data but in all give a worse description.Comment: 22 pages, latex, 6 Figures appended as uuencoded fil
The Challenges of Creativity in Software Organizations
Part 1: Creating ValueInternational audienceManaging creativity has proven to be one of the most important drivers in software development and use. The continuous changing market environment drives companies like Google, SAS Institute and LEGO to focus on creativity as an increasing necessity when competing through sustained innovations. However, creativity in the information systems (IS) environment is a challenge for most organizations that is primarily caused by not knowing how to strategize creative processes in relation to IS strategies, thus, causing companies to act ad hoc in their creative endeavors. In this paper, we address the organizational challenges of creativity in software organizations. Grounded in a previous literature review and a rigorous selection process, we identify and present a model of seven important factors for creativity in software organizations. From these factors, we identify 21 challenges that software organizations experience when embarking on creative endeavors and transfer them into a comprehensive framework. Using an interpretive research study, we further study the framework by analyzing how the challenges are integrated in 27 software organizations. Practitioners can use this study to gain a deeper understanding of creativity in their own business while researchers can use the framework to gain insight while conducting interpretive field studies of managing creativity
Baryons: What, When and Where?
We review the current state of empirical knowledge of the total budget of
baryonic matter in the Universe as observed since the epoch of reionization.
Our summary examines on three milestone redshifts since the reionization of H
in the IGM, z = 3, 1, and 0, with emphasis on the endpoints. We review the
observational techniques used to discover and characterize the phases of
baryons. In the spirit of the meeting, the level is aimed at a diverse and
non-expert audience and additional attention is given to describe how space
missions expected to launch within the next decade will impact this scientific
field.Comment: Proceedings Review for "Astrophysics in the Next Decade: JWST and
Concurrent Facilities", ed. X. Tielens, 38 pages, 10 color figures. Revised
to address comments from the communit
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