361 research outputs found
Density functional approach to study structural properties and Electric Field Gradients in rare earth materials
We investigated the effect of spin polarization on the structural properties
and gradient of electric field (EFG) on Sn, In, and Cd impurity in RSn
(R=Sm, Eu, Gd) and RIn (R=Tm, Yb, Lu) compounds. The calculations were
performed self-consistently using the scalar-relativistic full potential
linearized augmented plane wave method. The local density approximations (LDA)
and generalized gradient approximation without spin polarization (GGA) and with
spin polarization (GGA+SP) to density functional theory were applied. In
addition to that we performed some calculations within open core treatment
(GGA+open core). It is clearly seen that GGA+SP is successful in predicting the
larger lattice parameter and the dramatic drop of EFG for R=(Eu, Yb) relative
to other rare earth compounds. This is an indication that spin splitting
generated by spin polarization without any modification, is capable of treating
properly the highly correlated f electrons in these systems.Comment: 14 Pages, 3 Figures, 5 Table
Pointwise estimates for the Bergman kernel of the weighted Fock space
We prove upper pointwise estimates for the Bergman kernel of the weighted
Fock space of entire functions in where is a
subharmonic function with a doubling measure. We derive estimates
for the canonical solution operator to the inhomogeneous Cauchy-Riemann
equation and we characterize the compactness of this operator in terms of
Electronic Configuration of Yb Compounds
The total energy differences between divalent and trivalent configurations of Yb ions in a number of Yb compounds are studied. Two different band theoretical methods, which differ in the treatment of the localized f electrons, are used. The results show that in all Yb compounds the valence energy differences are equal to the energy needed to localize an f electron. These valence energy differences correlate with the number of f electrons hybridizing with the conduction bands in the trivalent configuration. For divalent YbS, the pressure induced f-electron delocalization implies an intermediate valency, as also indicated by experiment
High-pressure structural, elastic and electronic properties of the scintillator host material, KMgF_3
The high-pressure structural behaviour of the fluoroperovskite KMgF_3 is
investigated by theory and experiment. Density functional calculations were
performed within the local density approximation and the generalized gradient
approximation for exchange and correlation effects, as implemented within the
full-potential linear muffin-tin orbital method. In situ high-pressure powder
x-ray diffraction experiments were performed up to a maximum pressure of 40 GPa
using synchrotron radiation. We find that the cubic Pm\bar{3}m crystal symmetry
persists throughout the pressure range studied. The calculated ground state
properties -- the equilibrium lattice constant, bulk modulus and elastic
constants -- are in good agreement with experimental results. By analyzing the
ratio between the bulk and shear modulii, we conclude that KMgF_3 is brittle in
nature. Under ambient conditions, KMgF_3 is found to be an indirect gap
insulator with the gap increasing under pressure.Comment: 4 figure
PENGARUH KOMPETENSI INVESTOR DAN OVERCONFIDENCE TERHADAP FREKUENSI PERDAGANGAN
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Advantageous grain boundaries in iron pnictide superconductors
High critical temperature superconductors have zero power consumption and
could be used to produce ideal electric power lines. The principal obstacle in
fabricating superconducting wires and tapes is grain boundaries-the
misalignment of crystalline orientations at grain boundaries, which is
unavoidable for polycrystals, largely deteriorates critical current density.
Here, we report that High critical temperature iron pnictide superconductors
have advantages over cuprates with respect to these grain boundary issues. The
transport properties through well-defined bicrystal grain boundary junctions
with various misorientation angles (thetaGB) were systematically investigated
for cobalt-doped BaFe2As2 (BaFe2As2:Co) epitaxial films fabricated on bicrystal
substrates. The critical current density through bicrystal grain boundary
(JcBGB) remained high (> 1 MA/cm2) and nearly constant up to a critical angle
thetac of ~9o, which is substantially larger than the thetac of ~5o for YBCO.
Even at thetaGB > thetac, the decay of JcBGB was much smaller than that of
YBCO.Comment: to appear in Nature Communication
Using a coherent hydrophone array for observing sperm whale range, classification, and shallow-water dive profiles
Sperm whales in the New England continental shelf and slope were passively localized, in both range and bearing, and classified using a single low-frequency (<2500 Hz), densely sampled, towed horizontal coherent hydrophone array system. Whale bearings were estimated using time-domain beamforming that provided high coherent array gain in sperm whale click signal-to-noise ratio. Whale ranges from the receiver array center were estimated using the moving array triangulation technique from a sequence of whale bearing measurements. Multiple concurrently vocalizing sperm whales, in the far-field of the horizontal receiver array, were distinguished and classified based on their horizontal spatial locations and the inter-pulse intervals of their vocalized click signals. The dive profile was estimated for a sperm whale in the shallow waters of the Gulf of Maine with 160 m water-column depth located close to the array's near-field where depth estimation was feasible by employing time difference of arrival of the direct and multiply reflected click signals received on the horizontal array. By accounting for transmission loss modeled using an ocean waveguide-acoustic propagation model, the sperm whale detection range was found to exceed 60 km in low to moderate sea state conditions after coherent array processing.National Science Foundation (U.S.)United States. Office of Naval Researc
Half-Metallic Graphene Nanoribbons
Electrical current can be completely spin polarized in a class of materials
known as half-metals, as a result of the coexistence of metallic nature for
electrons with one spin orientation and insulating for electrons with the
other. Such asymmetric electronic states for the different spins have been
predicted for some ferromagnetic metals - for example, the Heusler compounds-
and were first observed in a manganese perovskite. In view of the potential for
use of this property in realizing spin-based electronics, substantial efforts
have been made to search for half-metallic materials. However, organic
materials have hardly been investigated in this context even though
carbon-based nanostructures hold significant promise for future electronic
device. Here we predict half-metallicity in nanometre-scale graphene ribbons by
using first-principles calculations. We show that this phenomenon is realizable
if in-plane homogeneous electric fields are applied across the zigzag-shaped
edges of the graphene nanoribbons, and that their magnetic property can be
controlled by the external electric fields. The results are not only of
scientific interests in the interplay between electric fields and electronic
spin degree of freedom in solids but may also open a new path to explore
spintronics at nanometre scale, based on graphene
Half-Metallic Ferrimagnetism in Mn_2VAl
We show that Mn_2VAl is a compound for which the generalized gradient
approximation (GGA) to the exchange-correlation functional in density
functional theory makes a qualitative change in predicted behavior compared to
the usual local density approximation (LDA). Application of GGA leads to
prediction of Mn_2VAl being a half-metallic ferrimagnet, with the minority
channel being the conducting one. The electronic and magnetic structure is
analyzed and contrasted with the isostructural enhanced semimetal Fe_2VAl.Comment: 5 pages, Latex, 6 postscript figures. Description and figures of the
(minority) Fermi surfaces have been adde
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