436 research outputs found
First-principles study of (BiScO3){1-x}-(PbTiO3){x} piezoelectric alloys
We report a first-principles study of a class of (BiScO3)_{1-x}-(PbTiO3)_x
(BS-PT) alloys recently proposed by Eitel et al. as promising materials for
piezoelectric actuator applications. We show that (i) BS-PT displays very large
structural distortions and polarizations at the morphotropic phase boundary
(MPB) (we obtain a c/a of ~1.05-1.08 and P_tet of ~1.1 C/m^2); (ii) the
ferroelectric and piezoelectric properties of BS-PT are dominated by the onset
of hybridization between Bi/Pb-6p and O-2p orbitals, a mechanism that is
enhanced upon substitution of Pb by Bi; and (iii) the piezoelectric responses
of BS-PT and Pb(Zr_{1-x}Ti_x)O3 (PZT) at the MPB are comparable, at least as
far as the computed values of the piezoelectric coefficient d_15 are concerned.
While our results are generally consistent with experiment, they also suggest
that certain intrinsic properties of BS-PT may be even better than has been
indicated by experiments to date. We also discuss results for PZT that
demonstrate the prominent role played by Pb displacements in its piezoelectric
properties.Comment: 6 pages, with 3 postscript figures embedded. Uses REVTEX and epsf
macros. Also available at
http://www.physics.rutgers.edu/~dhv/preprints/ji_bi/index.htm
Phase control of La2CuO4 in thin-film synthesis
The lanthanum copper oxide, La2CuO4, which is an end member of the prototype
high-Tc superconductors (La,Sr)2CuO4 and (La,Ba)2CuO4, crystallizes in the
"K2NiF4" structure in high-temperature bulk synthesis. The crystal chemistry,
however, predicts that La2CuO4 is at the borderline of the K2NiF4 stability and
that it can crystallize in the Nd2CuO4 structure at low synthesis temperatures.
In this article we demonstrate that low-temperature thin-film synthesis
actually crystallizes La2CuO4 in the Nd2CuO4 structure. We also show that the
phase control of "K2NiF4"-type La2CuO4 versus "Nd2CuO4"-type La2CuO4 can be
achieved by varying the synthesis temperature and using different substrates.Comment: 4 pages, 5 figures, submitted to PRB, revte
Lattice dielectric response of CdCu{3}Ti{4}O{12} and of CaCu{3}Ti{4}O{12} from first principles
Structural, vibrational, and lattice dielectric properties of
CdCu{3}Ti{4}O{12} are studied using density-functional theory within the local
spin-density approximation, and the results are compared with those computed
previously for CaCu{3}Ti{4}O{12}. Replacing Ca with Cd is found to leave many
calculated quantities largely unaltered, although significant differences do
emerge in zone-center optical phonon frequencies and mode effective charges.
The computed phonon frequencies of CdCu{3}Ti{4}O{12} are found to be in
excellent agreement with experiment, and the computed lattice contribution to
the intrinsic static dielectric constant (~60) also agrees exceptionally well
with a recent optical absorption experiment. These results provide further
support for a picture in which the lattice dielectric response is essentially
conventional, suggesting an extrinsic origin for the anomalous low-frequency
dielectric response recently observed in both materials.Comment: 5 pages; uses REVTEX macros. Also available at
http://www.physics.rutgers.edu/~dhv/preprints/lh_cdct/index.htm
On testing global optimization algorithms for space trajectory design
In this paper we discuss the procedures to test a global search algorithm applied to a space trajectory design problem. Then, we present some performance indexes that can
be used to evaluate the effectiveness of global optimization algorithms. The performance
indexes are then compared highlighting the actual significance of each one of them. A number of global optimization algorithms are tested on four typical space trajectory design problems. From the results of the proposed testing procedure we infer for each pair
algorithm-problem the relation between the heuristics implemented in the solution algorithm and the main characteristics of the problem under investigation. From this analysis we derive a novel interpretation of some evolutionary heuristics, based on dynamical system
theory and we significantly improve the performance of one of the tested algorithms
Effect of seasonal changes in the pathways of methanogenesis on the δ13C values of pore water methane in a Michigan peatland
The δ13C value of pore water methane produced in a Michigan peatland varied by 11% during the year. This isotopic shift resulted from large seasonal changes in the pathways of methane production. On the basis of mass balance calculations, the δ13C value of methane from CO2 reduction (average =-71.4 ± 1.8%) was depleted in 13C compared to that produced from acetate (-44.4 ± 8.2%o). The dissolved methane at the site remained heavy (approximately-51%o) during most of the year. Tracer experiments using 14C-labeled CO2 indicated that during January 110 ± 25% of the methane was produced by CO2 reduction. Because of low-methane production rates during the winter, this C-depleted methane had only a slight effect on the isotopic composition of the methane pool. In early spring when peat temperatures and methane production rates increased, the δ13C value of the dissolved methane in shallow peat was influenced by the isotopically light methane and approached-61‰. Peat incubation experiments conducted at 15°C in May and June (when the peat reaches its maximum temperature) indicated that an average of 84 ± 9% of the methane production was from acetate and had an average δ13C value of-48.7 ± 5.6‰. Rising acetate concentrations during April-May (approaching 1 mmol L-1(mM)) followed by a rapid decrease in acetate concentrations during May-June reflected the shift toward methane production dominated by acetate fermentation. During this period, dissolved methane in shallow peat at the site returned to heavier values (approximately-5 l%o) similar to that produced in the incubation experiments
Effect of band-filling and structural distortions on the Curie temperature of Fe-Mo double perovkites
By means of high resolution neutron powder diffraction at low temperature we
have characterized the structural details of
() and () series of compounds. This study reveals a similar variation of the mean
bond-angle \FeOMo in both series. In contrast, the mean bond-distance \FeMoO\
increases with La but not with Ca substitution. Both series also present a
different evolution of the Curie temperature (), which raises in the La
series and slightly decreases in the Ca one. We thus conclude that the
enhancement of in the La series is due to the electron filling of the
conduction band and a concomitant rising of the density of states at the Fermi
level.Comment: Revtex, 4 Journal pages, 2 figures, 1 tabl
Electronic structure study of double perovskites FeReO (A=Ba,Sr,Ca) and SrMoO (M=Cr,Mn,Fe,Co) by LSDA and LSDA+U
We have implemented a systematic LSDA and LSDA+U study of the double
perovskites FeReO (A=Ba,Sr,Ca) and SrMoO
(M=Cr,Mn,Fe,Co) for understanding of their intriguing electronic and magnetic
properties. The results suggest a ferrimagnetic (FiM) and half-metallic (HM)
state of FeReO (A=Ba,Sr) due to a pdd- coupling between the
down-spin Re/Fe orbitals via the intermediate O
ones, also a very similar FiM and HM state of SrFeMoO.
In contrast, a decreasing Fe component at Fermi level () in the
distorted CaFeReO partly accounts for its nonmetallic behavior,
while a finite - coupling between the down-spin
Re/Fe orbitals being present at serves to
stabilize its FiM state. For SrCrMoO compared with
SrFeMoO, the coupling between the down-spin Mo/Cr
orbitals decreases as a noticeable shift up of the Cr 3d
levels, which is likely responsible for the decreasing value and weak
conductivity. Moreover, the calculated level distributions indicate a
Mn(Co)/Mo ionic state in SrMnMoO
(SrCoMoO), in terms of which their antiferromagnetic insulating
ground state can be interpreted. While orbital population analyses show that
owing to strong intrinsic pd covalence effects, SrMoO
(M=Cr,Mn,Fe,Co) have nearly the same valence state combinations, as accounts
for the similar M-independent spectral features observed in them.Comment: 21 pages, 3 figures. to be published in Phys. Rev. B on 15th Se
Dedalo: looking for clusters explanations in a labyrinth of Linked Data
We present Dedalo, a framework which is able to exploit Linked Data to generate explanations for clusters. In general, any result of a Knowledge Discovery process, including clusters, is interpreted by human experts who use their background knowledge to explain them. However, for someone without such expert knowledge, those results may be difficult to understand. Obtaining a complete and satisfactory explanation becomes a laborious and time-consuming process, involving expertise in possibly different domains. Having said so, not only does the Web of Data contain vast amounts of such background knowledge, but it also natively connects those domains. While the efforts put in the interpretation process can be reduced with the support of Linked Data, how to automatically access the right piece of knowledge in such a big space remains an issue. Dedalo is a framework that dynamically traverses Linked Data to find commonalities that form explanations for items of a cluster. We have developed different strategies (or heuristics) to guide this traversal, reducing the time to get the best explanation. In our experiments, we compare those strategies and demonstrate that Dedalo finds relevant and sophisticated Linked Data explanations from different areas
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
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