370 research outputs found
Coordination Dependence of Hyperfine Fields of 5sp Impurities on Ni Surfaces
We present first-principles calculations of the magnetic hyperfine fields H
of 5sp impurities on the (001), (111), and (110) surfaces of Ni. We examine the
dependence of H on the coordination number by placing the impurity in the
surfaces, on top of them at the adatom positions, and in the bulk. We find a
strong coordination dependence of H, different and characteristic for each
impurity. The behavior is explained in terms of the on-site s-p hybridization
as the symmetry is reduced at the surface. Our results are in agreement with
recent experimental findings.Comment: 4 pages, 3 figure
Fermi Surface of The One-dimensional Kondo Lattice Model
We show a strong indication of the existence of a large Fermi surface in the
one-dimensional Kondo lattice model. The characteristic wave vector of the
model is found to be , being the density of the
conduction electrons. This result is at first obtained for a variant of the
model that includes an antiferromagnetic Heisenberg interaction between
the local moments. It is then directly observed in the conventional Kondo
lattice , in the narrow range of Kondo couplings where the long
distance properties of the model are numerically accessible.Comment: 11 pages, 6 figure
Influence of Carbon Concentration on the Superconductivity in MgCxNi3
The influence of carbon concentration on the superconductivity (SC) in
MgCNi has been investigated by measuring the low temperature specific
heat combined with first principles electronic structure calculation. It is
found that the specific heat coefficient of the
superconducting sample () in normal state is twice that of the
non-superconducting one (). The comparison of measured
and the calculated electronic density of states (DOS) shows that the
effective mass renormalization changes remarkably as the carbon concentration
changes. The large mass renormalization for the superconducting sample and the
low (7K) indicate that more than one kind of boson mediated
electron-electron interactions exist in MgCNi.Comment: 4 pages, 4 figure
An Experimental and Theoretical Study of the Variation of 4f Hybridization Across the La1-xCexIn3 Series
Crystal structures of a series of La1-xCexIn3 (x = 0.02, 0.2, 0.5, or 0.8)
intermetallic compounds have been investigated by both neutron and X-ray
diffraction, and their physical properties have been characterized by magnetic
susceptibility and specific heat measurements. Our results emphasize atypical
atomic displacement parameters (ADP) for the In and the rare-earth sites.
Depending on the x value, the In ADP presents either an "ellipsoidal"
elongation (La-rich compounds) or a "butterfly-like" distortion (Ce-rich
compounds). These deformations have been understood by theoretical techniques
based on the band theory and are the result of hybridization between conduction
electrons and 4f-electrons.Comment: 7 pages, 8 figure
The effect of the spin-orbit interaction on the band gap of half-metals
The spin-orbit interaction can cause a nonvanishing density of states (DOS)
within the minority-spin band gap of half-metals around the Fermi level. We
examine the magnitude of the effect in Heusler alloys, zinc-blende half metals
and diluted magnetic semiconductors, using first-principles calculations. We
find that the ratio of spin-down to spin-up DOS at the Fermi level can range
from below 1% (e.g. 0.5% for NiMnSb) over several percents (4.2% for (Ga,Mn)As)
to 13% for MnBi.Comment: 5 pages, 3 figure
Calculation of magnetic anisotropy energy in SmCo5
SmCo5 is an important hard magnetic material, due to its large magnetic
anisotropy energy (MAE). We have studied the magnetic properties of SmCo5 using
density functional theory (DFT) calculations where the Sm f-bands, which are
difficult to include in DFT calculations, have been treated within the LDA+U
formalism. The large MAE comes mostly from the Sm f-shell anisotropy, stemming
from an interplay between the crystal field and the spin-orbit coupling. We
found that both are of similar strengths, unlike some other Sm compounds,
leading to a partial quenching of the orbital moment (f-states cannot be
described as either pure lattice harmonics or pure complex harmonics), an
optimal situation for enhanced MAE. A smaller portion of the MAE can be
associated with the Co-d band anisotropy, related to the peak in the density of
states at the Fermi energy. Our result for the MAE of SmCo5, 21.6 meV/f.u.,
agrees reasonably with the experimental value of 13-16 meV/f.u., and the
calculated magnetic moment (including the orbital component) of 9.4 mu_B agrees
with the experimental value of 8.9 mu_B.Comment: Submitted to Phys. Rev.
Magnetism, Critical Fluctuations and Susceptibility Renormalization in Pd
Some of the most popular ways to treat quantum critical materials, that is,
materials close to a magnetic instability, are based on the Landau functional.
The central quantity of such approaches is the average magnitude of spin
fluctuations, which is very difficult to measure experimentally or compute
directly from the first principles. We calculate the parameters of the Landau
functional for Pd and use these to connect the critical fluctuations beyond the
local-density approximation and the band structure.Comment: Replaced with the revised version accepted for publication.
References updated, errors corrected, other change
Electronic and structural properties of superconducting MgB, CaSi and related compounds
We report a detailed study of the electronic and structural properties of the
39K superconductor \mgbtwo and of several related systems of the same family,
namely \mgalbtwo, \bebtwo, \casitwo and \cabesi. Our calculations, which
include zone-center phonon frequencies and transport properties, are performed
within the local density approximation to the density functional theory, using
the full-potential linearized augmented plane wave (FLAPW) and the
norm-conserving pseudopotential methods. Our results indicate essentially
three-dimensional properties for these compounds; however, strongly
two-dimensional -bonding bands contribute significantly at the Fermi
level. Similarities and differences between \mgbtwo and \bebtwo (whose
superconducting properties have not been yet investigated) are analyzed in
detail. Our calculations for \mgalbtwo show that metal substitution cannot be
fully described in a rigid band model. \casitwo is studied as a function of
pressure, and Be substitution in the Si planes leads to a stable compound
similar in many aspects to diborides.Comment: Revised version, Phys.Rev.B in pres
Striped antiferromagnetic order and electronic properties of stoichiometric LiFeAs from first-principles calculations
We investigate the structural, electronic, and magnetic properties of
stoichiometric LiFeAs by using state-of-the-arts first-principles method. We
find the magnetic ground-state by comparing the total energies among all the
possible magnetic orders. Our calculated internal positions of Li and As are in
good agreement with experiment. Our results show that stoichiometric LiFeAs has
almost the same striped antiferromagnetic spin order as other FeAs-based parent
compounds and tetragonal FeSe do, and the experimental fact that no magnetic
phase transition has been observed at finite temperature is attributed to the
tiny inter-layer spin coupling
Changing Preferences for Survival After Hospitalization With Advanced Heart Failure
ObjectivesThis study was designed to analyze how patient preferences for survival versus quality-of-life change after hospitalization with advanced heart failure (HF).BackgroundAlthough patient-centered care is a priority, little is known about preferences to trade length of life for quality among hospitalized patients with advanced HF, and it is not known how those preferences change after hospitalization.MethodsThe time trade-off utility, symptom scores, and 6-min walk distance were measured in 287 patients in the ESCAPE (Evaluation Study of Congestive Heart Failure and Pulmonary Artery Catheter Effectiveness) trial at hospitalization and again during 6 months after therapy to relieve congestion.ResultsWillingness to trade was bimodal. At baseline, the median trade for better quality was 3 months' survival time, with a modest relation to symptom severity. Preference for survival time was stable for most patients, but increase after discharge occurred in 98 of 145 (68%) patients initially willing to trade survival time, and was more common with symptom improvement and after therapy guided by pulmonary artery catheters (p = 0.034). Adjusting days alive after hospital discharge for patients' survival preference reduced overall days by 24%, with the largest reduction among patients dying early after discharge (p = 0.0015).ConclusionsPreferences remain in favor of survival for many patients despite advanced HF symptoms, but increase further after hospitalization. The bimodal distribution and the stability of patient preference limit utility as a trial end point, but support its relevance in design of care for an individual patient
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