18,251 research outputs found
Orientational Melting in Carbon Nanotube Ropes
Using Monte Carlo simulations, we investigate the possibility of an
orientational melting transition within a "rope" of (10,10) carbon nanotubes.
When twisting nanotubes bundle up during the synthesis, orientational
dislocations or twistons arise from the competition between the anisotropic
inter-tube interactions, which tend to align neighboring tubes, and the torsion
rigidity that tends to keep individual tubes straight. We map the energetics of
a rope containing twistons onto a lattice gas model and find that the onset of
a free "diffusion" of twistons, corresponding to orientational melting, occurs
at T_OM > 160 K.Comment: 4 page LaTeX file with 3 figures (10 PostScript files
Charge and Orbital Ordering and Spin State Transition Driven by Structural Distortion in YBaCo_2O_5
We have investigated electronic structures of antiferromagnetic YBaCo_2O_5
using the local spin-density approximation (LSDA) + U method. The charge and
orbital ordered insulating ground state is correctly obtained with the strong
on-site Coulomb interaction. Co^{2+} and Co^{3+} ions are found to be in the
high spin (HS) and intermediate spin (IS) state, respectively. It is considered
that the tetragonal to orthorhombic structural transition is responsible for
the ordering phenomena and the spin states of Co ions. The large contribution
of the orbital moment to the total magnetic moment indicates that the
spin-orbit coupling is also important in YBaCo_2O_5.Comment: 4 pages including 4 figures, Submitted to Phys. Rev. Let
Temporal Correlations and Persistence in the Kinetic Ising Model: the Role of Temperature
We study the statistical properties of the sum , that is the difference of time spent positive or negative by the
spin , located at a given site of a -dimensional Ising model
evolving under Glauber dynamics from a random initial configuration. We
investigate the distribution of and the first-passage statistics
(persistence) of this quantity. We discuss successively the three regimes of
high temperature (), criticality (), and low temperature
(). We discuss in particular the question of the temperature
dependence of the persistence exponent , as well as that of the
spectrum of exponents , in the low temperature phase. The
probability that the temporal mean was always larger than the
equilibrium magnetization is found to decay as . This
yields a numerical determination of the persistence exponent in the
whole low temperature phase, in two dimensions, and above the roughening
transition, in the low-temperature phase of the three-dimensional Ising model.Comment: 21 pages, 11 PostScript figures included (1 color figure
Million-atom molecular dynamics simulation by order-N electronic structure theory and parallel computation
Parallelism of tight-binding molecular dynamics simulations is presented by
means of the order-N electronic structure theory with the Wannier states,
recently developed (J. Phys. Soc. Jpn. 69,3773 (2000)). An application is
tested for silicon nanocrystals of more than millions atoms with the
transferable tight-binding Hamiltonian. The efficiency of parallelism is
perfect, 98.8 %, and the method is the most suitable to parallel computation.
The elapse time for a system of atoms is 3.0 minutes by a
computer system of 64 processors of SGI Origin 3800. The calculated results are
in good agreement with the results of the exact diagonalization, with an error
of 2 % for the lattice constant and errors less than 10 % for elastic
constants.Comment: 5 pages, 3 figure
Half-metallic antiferromagnets in double perovskites: LaAVRuO (A=Ca, Sr, and Ba)
Based on the theoretical exploration of electronic structures, we propose
that the ordered double perovskites LaAVRuO and LaVO/ARuO (001)
superlattice (A = Ca, Sr and Ba) are strong candidates for half-metallic (HM)
antiferromagnets (AFMs). %LaAVRuO and LaVO/ARuO have the %100% spin
polarizations at the Fermi level but with zero %total magnetic moments. We have
shown that the HM-AFM nature in LaAVRuO is very robust regardless of (i)
divalent ion replacement at A-sites, (ii) oxygen site relaxation, (iii) the
inclusion of the Coulomb correlation, and (iv) cation disorder. A type of the
double exchange interaction is expected to be responsible for the
half-metallicity and the antiferromagnetism in these systems.Comment: 4 pages, 4 figure
Testing Magnetic Field Models for the Class 0 Protostar L1527
For the Class 0 protostar, L1527, we compare 131 polarization vectors from
SCUPOL/JCMT, SHARP/CSO and TADPOL/CARMA observations with the corresponding
model polarization vectors of four ideal-MHD, non-turbulent, cloud core
collapse models. These four models differ by their initial magnetic fields
before collapse; two initially have aligned fields (strong and weak) and two
initially have orthogonal fields (strong and weak) with respect to the rotation
axis of the L1527 core. Only the initial weak orthogonal field model produces
the observed circumstellar disk within L1527. This is a characteristic of
nearly all ideal-MHD, non-turbulent, core collapse models. In this paper we
test whether this weak orthogonal model also has the best agreement between its
magnetic field structure and that inferred from the polarimetry observations of
L1527. We found that this is not the case; based on the polarimetry
observations the most favored model of the four is the weak aligned model.
However, this model does not produce a circumstellar disk, so our result
implies that a non-turbulent, ideal-MHD global collapse model probably does not
represent the core collapse that has occurred in L1527. Our study also
illustrates the importance of using polarization vectors covering a large area
of a cloud core to determine the initial magnetic field orientation before
collapse; the inner core magnetic field structure can be highly altered by a
collapse and so measurements from this region alone can give unreliable
estimates of the initial field configuration before collapse.Comment: 43 pages, 9 figures, 4 tables. Accepted by the Astrophysical Journa
Dynamic ploidy changes drive fluconazole resistance in human cryptococcal meningitis.
BACKGROUND: Cryptococcal meningitis (CM) causes an estimated 180,000 deaths annually, predominantly in sub-Saharan Africa, where most patients receive fluconazole (FLC) monotherapy. While relapse after FLC monotherapy with resistant strains is frequently observed, the mechanisms and impact of emergence of FLC resistance in human CM are poorly understood. Heteroresistance (HetR) - a resistant subpopulation within a susceptible strain - is a recently described phenomenon in Cryptococcus neoformans (Cn) and Cryptococcus gattii (Cg), the significance of which has not previously been studied in humans. METHODS: A cohort of 20 patients with HIV-associated CM in Tanzania was prospectively observed during therapy with either FLC monotherapy or in combination with flucytosine (5FC). Total and resistant subpopulations of Cryptococcus spp. were quantified directly from patient cerebrospinal fluid (CSF). Stored isolates underwent whole genome sequencing and phenotypic characterization. RESULTS: Heteroresistance was detectable in Cryptococcus spp. in the CSF of all patients at baseline (i.e., prior to initiation of therapy). During FLC monotherapy, the proportion of resistant colonies in the CSF increased during the first 2 weeks of treatment. In contrast, no resistant subpopulation was detectable in CSF by day 14 in those receiving a combination of FLC and 5FC. Genomic analysis revealed high rates of aneuploidy in heteroresistant colonies as well as in relapse isolates, with chromosome 1 (Chr1) disomy predominating. This is apparently due to the presence on Chr1 of ERG11, which is the FLC drug target, and AFR1, which encodes a drug efflux pump. In vitro efflux levels positively correlated with the level of heteroresistance. CONCLUSION: Our findings demonstrate for what we believe is the first time the presence and emergence of aneuploidy-driven FLC heteroresistance in human CM, association of efflux levels with heteroresistance, and the successful suppression of heteroresistance with 5FC/FLC combination therapy. FUNDING: This work was supported by the Wellcome Trust Strategic Award for Medical Mycology and Fungal Immunology 097377/Z/11/Z and the Daniel Turnberg Travel Fellowship
Effects of Backflow Correlation in the Three-Dimensional Electron Gas: Quantum Monte Carlo Study
The correlation energy of the homogeneous three-dimensional interacting
electron gas is calculated using the variational and fixed-node diffusion Monte
Carlo methods, with trial functions that include backflow and three-body
correlations. In the high density regime the effects of backflow dominate over
those due to three-body correlations, but the relative importance of the latter
increases as the density decreases. Since the backflow correlations vary the
nodes of the trial function, this leads to improved energies in the fixed-node
diffusion Monte Carlo calculations. The effects are comparable to those found
for the two-dimensional electron gas, leading to much improved variational
energies and fixed-node diffusion energies equal to the release-node energies
of Ceperley and Alder within statistical and systematic errors.Comment: 14 pages, 5 figures, submitted to Physical Review
Negative modes in the four-dimensional stringy wormholes
We study the Giddings-Strominger wormholes in string theories. We found
negative modes among O(4)-symmetric fluctuations about the non-singular
wormhole background. Hence the stringy wormhole contribution to the euclidean
functional integral is purely imaginary. This means that the stringy wormhole
is a bounce (not an instanton) and describes the nucleation and growth of
wormholes in the Minkowski spacetime.Comment: 12 pages 2 figures, RevTe
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