3,125 research outputs found
First Principles Study of Structural, Electronic and Magnetic Interplay in Ferroelectromagnetic Yttrium Manganite
We present results of local spin density approximation pseudopotential
calculations for the ferroelectromagnet, yttrium manganite (YMnO3). The origin
of the differences between ferroelectric and non-ferroelectric perovskite
manganites is determined by comparing the calculated properties of yttrium
manganite in its ferroelectric hexagonal and non-ferroelectric orthorhombic
phases. In addition, orthorhombic YMnO3 is compared with the prototypical
non-ferroelectric manganite, lanthanum manganite. We show that, while the
octahedral crystal field splitting of the cubic perovskite structure causes a
centro-symmetric Jahn-Teller distortion around the Mn3+ ion, the markedly
different splitting in hexagonal perovskites creates an electronic
configuration consistent with ferroelectric distortion. We explain the nature
of the distortion, and show that a local magnetic moment on the Mn3+ ion is a
requirement for it to occur.Comment: Replacement of earlier version with error in pseudopotentia
Recent progress in first-principles studies of magnetoelectric multiferroics
Materials that combine magnetic and ferroelectric properties have generated
increasing interest over the last few years, due to both their diverse
properties and their potential utility in new types of magnetoelectric device
applications. In this review we discuss recent progress in the study of such
magnetoelectric multiferroics which has been achieved using computational
first-principles methods based on density functional theory. In particular, we
show how first-principles methods have been successfully used to explain
various properties of multiferroic materials and to predict novel effects and
new systems that exhibit multiferroic properties.Comment: 25 pages, 4 figures, to appear in a special issue of "Current Opinion
in Solid State and Materials science" on "Theory and Modeling of
Ferroelectric Materials
Safety and immunogenicity of boosting BCG vaccinated subjects with BCG: comparison with boosting with a new TB vaccine, MVA85A.
OBJECTIVES: To investigate the safety and immunogenicity of a booster BCG vaccination delivered intradermally in healthy, BCG vaccinated subjects and to compare with a previous clinical trial where BCG vaccinated subjects were boosted with a new TB vaccine, MVA85A. DESIGN: Phase I open label observational trial, in the UK. Healthy, HIV-negative, BCG vaccinated adults were recruited and vaccinated with BCG. The primary outcome was safety; the secondary outcome was cellular immune responses to antigen 85, overlapping peptides of antigen 85A and tuberculin purified protein derivative (PPD) detected by ex vivo interferon-gamma (IFN-gamma) ELISpot assay and flow cytometry. RESULTS AND CONCLUSIONS: BCG revaccination (BCG-BCG) was well tolerated, and boosting of pre-existing PPD-specific T cell responses was observed. However, when these results were compared with data from a previous clinical trial, where BCG was boosted with MVA85A (BCG-MVA85A), MVA85A induced significantly higher levels (>2-fold) of antigen 85-specific CD4+ T cells (both antigen and peptide pool responses) than boosting with BCG, up to 52 weeks post-vaccination (p = 0.009). To identify antigen 85A-specific CD8+ T cells that were not detectable by ex vivo ELISpot and flow cytometry, dendritic cells (DC) were used to amplify CD8+ T cells from PBMC samples. We observed low, but detectable levels of antigen 85A-specific CD8+ T cells producing IFNgamma (1.5% of total CD8 population) in the BCG primed subjects after BCG boosting in 1 (20%) of 5 subjects. In contrast, in BCG-MVA85A vaccinated subjects, high levels of antigen 85A-specific CD8+ T cells (up to 14% total CD8 population) were observed after boosting with MVA85A, in 4 (50%) of 8 subjects evaluated. In conclusion, revaccination with BCG resulted in modest boosting of pre-existing immune responses to PPD and antigen 85, but vaccination with BCG-MVA85A induced a significantly higher response to antigen 85 and generated a higher frequency of antigen 85A-specific CD8+ T cells. TRIAL REGISTRATION: ClinicalTrials.gov NCT00654316 NCT00427830
Ab-initio transport theory for digital ferromagnetic heterostructures
MnAs/GaAs superlattices, made by -doping GaAs with Mn, are known as
digital ferromagnetic heterostructures. Here we present a theoretical density
functional study of the electronic, magnetic and transport properties of such
heterostructures. In the absence of intrinsic donors these systems show an half
metallic density of states, with an exchange interaction much stronger than
that of a random alloy with the same Mn concentration. {\it Ab initio}
ballistic transport calculations show that the carriers with energies close to
the Fermi energy are strongly confined within a few monolayers around the MnAs
plane. This strong confinement is responsible for the large exchange coupling.
Therefore the system can be described as a two dimensional half metal with
large conductance in the MnAs plane and small conductance in the perpendicular
direction
Magnetic stress as a driving force of structural distortions: the case of CrN
We show that the observed transition from rocksalt to orthorhombic P
symmetry in CrN can be understood in terms of stress anisotropy. Using local
spin density functional theory, we find that the imbalance between stress
stored in spin-paired and spin-unpaired Cr nearest neighbors causes the
rocksalt structure to be unstable against distortions and justifies the
observed antiferromagnetic ordering. This stress has a purely magnetic origin,
and may be important in any system where the coupling between spin ordering and
structure is strong.Comment: 4 pages (two columns) 4 figure
First principles study of strain/electronic interplay in ZnO; Stress and temperature dependence of the piezoelectric constants
We present a first-principles study of the relationship between stress,
temperature and electronic properties in piezoelectric ZnO. Our method is a
plane wave pseudopotential implementation of density functional theory and
density functional linear response within the local density approximation. We
observe marked changes in the piezoelectric and dielectric constants when the
material is distorted. This stress dependence is the result of strong, bond
length dependent, hybridization between the O and Zn electrons. Our
results indicate that fine tuning of the piezoelectric properties for specific
device applications can be achieved by control of the ZnO lattice constant, for
example by epitaxial growth on an appropriate substrate.Comment: accepted for publication in Phys. Rev.
Boosting BCG with recombinant modified vaccinia ankara expressing antigen 85A: Different boosting intervals and implications for efficacy trials
Objectives. To investigate the safety and immunogenicity of boosting BCG with modified vaccinia Ankara expressing antigen
85A (MVA85A), shortly after BCG vaccination, and to compare this first with the immunogenicity of BCG vaccination alone and
second with a previous clinical trial where MVA85A was administered more than 10 years after BCG vaccination. Design. There
are two clinical trials reported here: a Phase I observational trial with MVA85A; and a Phase IV observational trial with BCG.
These clinical trials were all conducted in the UK in healthy, HIV negative, BCG naı¨ve adults. Subjects were vaccinated with BCG
alone; or BCG and then subsequently boosted with MVA85A four weeks later (short interval). The outcome measures, safety
and immunogenicity, were monitored for six months. The immunogenicity results from this short interval BCG prime–MVA85A
boost trial were compared first with the BCG alone trial and second with a previous clinical trial where MVA85A vaccination
was administered many years after vaccination with BCG. Results. MVA85A was safe and highly immunogenic when
administered to subjects who had recently received BCG vaccination. When the short interval trial data presented here were
compared with the previous long interval trial data, there were no significant differences in the magnitude of immune
responses generated when MVA85A was administered shortly after, or many years after BCG vaccination. Conclusions. The
clinical trial data presented here provides further evidence of the ability of MVA85A to boost BCG primed immune responses.
This boosting potential is not influenced by the time interval between prior BCG vaccination and boosting with MVA85A. These
findings have important implications for the design of efficacy trials with MVA85A. Boosting BCG induced anti-mycobacterial
immunity in either infancy or adolescence are both potential applications for this vaccine, given the immunological data
presented here. Trial Registration. ClinicalTrials.Oxford University was the sponsor for all the clinical trials reported here
Gevrey local solvability in locally integrable structures
We consider a locally integrable real-analytic structure, and we investigate
the local solvability in the category of Gevrey functions and
ultradistributions of the complex d' naturally induced by the de Rham complex.
We prove that the so-called condition Y(q) on the signature of the Levi form,
for local solvability of d' u=f, is still necessary even if we take f in the
classes of Gevrey functions and look for solutions u in the corresponding
spaces of ultradistributions.Comment: 12 page
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