497 research outputs found
Pressure-induced structural transitions in MgH
The stability of MgH has been studied up to 20~GPa using
density-functional total-energy calculations. At ambient pressure
-MgH takes a TiO-rutile-type structure. -MgH is
predicted to transform into -MgH at 0.39~GPa. The calculated
structural data for - and -MgH are in very good agreement
with experimental values. At equilibrium the energy difference between these
modifications is very small, and as a result both phases coexist in a certain
volume and pressure field. Above 3.84~GPa -MgH transforms into
-MgH; consistent with experimental findings. Two further
transformations have been identified at still higher pressure: i) - to
-MgH at 6.73 GPa and (ii) - to -MgH at
10.26~GPa.Comment: 4 pages, 4 figure
Valence-state mixing and separation in SmBaFe2O5+w
A mixed-valence state, formally denoted as Fe2.5+, is observed in the 300 K Mössbauer spectra of the most reduced samples of SmBaFe2O5+w. Upon cooling below the Verwey-type transition temperature (TV≈200K), the component assigned to Fe2.5+ separates into a high-spin Fe3+ state and an Fe2+ state with an unusually low internal field. The separation of the mixed-valence state at TV is also confirmed by magnetic susceptibility measurements and differential scanning calorimetry. A model is proposed which accounts for the variation of the amount of the mixed-valence state with the oxygen content parameter w.Peer reviewe
Valence-state mixing and separation in SmBaFe2O5+w
A mixed-valence state, formally denoted as Fe2.5+, is observed in the 300 K Mössbauer spectra of the most reduced samples of SmBaFe2O5+w. Upon cooling below the Verwey-type transition temperature (TV≈200K), the component assigned to Fe2.5+ separates into a high-spin Fe3+ state and an Fe2+ state with an unusually low internal field. The separation of the mixed-valence state at TV is also confirmed by magnetic susceptibility measurements and differential scanning calorimetry. A model is proposed which accounts for the variation of the amount of the mixed-valence state with the oxygen content parameter w.Peer reviewe
Impact of Renal Impairment on Beta-Blocker Efficacy in Patients With Heart Failure.
BACKGROUND: Moderate and moderately severe renal impairment are common in patients with heart failure and reduced ejection fraction, but whether beta-blockers are effective is unclear, leading to underuse of life-saving therapy. OBJECTIVES: This study sought to investigate patient prognosis and the efficacy of beta-blockers according to renal function using estimated glomerular filtration rate (eGFR). METHODS: Analysis of 16,740 individual patients with left ventricular ejection fraction <50% from 10 double-blind, placebo-controlled trials was performed. The authors report all-cause mortality on an intention-to-treat basis, adjusted for baseline covariates and stratified by heart rhythm. RESULTS: Median eGFR at baseline was 63 (interquartile range: 50 to 77) ml/min/1.73 m2; 4,584 patients (27.4%) had eGFR 45 to 59 ml/min/1.73 m2, and 2,286 (13.7%) 30 to 44 ml/min/1.73 m2. Over a median follow-up of 1.3 years, eGFR was independently associated with mortality, with a 12% higher risk of death for every 10 ml/min/1.73 m2 lower eGFR (95% confidence interval [CI]: 10% to 15%; p < 0.001). In 13,861 patients in sinus rhythm, beta-blockers reduced mortality versus placebo; adjusted hazard ratio (HR): 0.73 for eGFR 45 to 59 ml/min/1.73 m2 (95% CI: 0.62 to 0.86; p < 0.001) and 0.71 for eGFR 30 to 44 ml/min/1.73 m2 (95% CI: 0.58 to 0.87; p = 0.001). The authors observed no deterioration in renal function over time in patients with moderate or moderately severe renal impairment, no difference in adverse events comparing beta-blockers with placebo, and higher mortality in patients with worsening renal function on follow-up. Due to exclusion criteria, there were insufficient patients with severe renal dysfunction (eGFR <30 ml/min/1.73 m2) to draw conclusions. In 2,879 patients with atrial fibrillation, there was no reduction in mortality with beta-blockers at any level of eGFR. CONCLUSIONS: Patients with heart failure, left ventricular ejection fraction <50% and sinus rhythm should receive beta-blocker therapy even with moderate or moderately severe renal dysfunction
The impact of coronary artery disease risk loci on ischemic heart failure severity and prognosis: association analysis in the COntrolled ROsuvastatin multiNAtional trial in heart failure (CORONA)
Electronic structure, phase stability and chemical bonding in ThAl and ThAlH
We present the results of theoretical investigation on the electronic
structure, bonding nature and ground state properties of ThAl and
ThAlH using generalized-gradient-corrected first-principles
full-potential density-functional calculations. ThAlH has been reported
to violate the "2 \AA rule" of H-H separation in hydrides. From our total
energy as well as force-minimization calculations, we found a shortest H-H
separation of 1.95 {\AA} in accordance with recent high resolution powder
neutron diffraction experiments. When the ThAl matrix is hydrogenated, the
volume expansion is highly anisotropic, which is quite opposite to other
hydrides having the same crystal structure. The bonding nature of these
materials are analyzed from the density of states, crystal-orbital Hamiltonian
population and valence-charge-density analyses. Our calculation predicts
different nature of bonding for the H atoms along and . The strongest
bonding in ThAlH is between Th and H along which form dumb-bell
shaped H-Th-H subunits. Due to this strong covalent interaction there is very
small amount of electrons present between H atoms along which makes
repulsive interaction between the H atoms smaller and this is the precise
reason why the 2 {\AA} rule is violated. The large difference in the
interatomic distances between the interstitial region where one can accommodate
H in the and planes along with the strong covalent interaction
between Th and H are the main reasons for highly anisotropic volume expansion
on hydrogenation of ThAl.Comment: 14 pages, 9 figure
Origin of magnetoelectric behavior in BiFeO
The magnetoelectric behavior of BiFeO has been explored on the basis of
accurate density functional calculations. The structural, electronic, magnetic,
and ferroelectric properties of BiFeO are predicted correctly without
including strong correlation effect in the calculation. Moreover, the
experimentally-observed elongation of cubic perovskite-like lattice along the
[111] direction is correctly reproduced. At high pressure we predicted a
pressure-induced structural transition and the total energy calculations at
expanded lattice show two lower energy ferroelectric phases, closer in energy
to the ground state phase. Band-structure calculations show that BiFeO will
be an insulator in A- and G-type antiferromagnetic phases and a metal in other
magnetic configurations. Chemical bonding in BiFeO has been analyzed using
various tools and electron localization function analysis shows that
stereochemically active lone-pair electrons at the Bi sites are responsible for
displacements of the Bi atoms from the centro-symmetric to the
noncentrosymmetric structure and hence the ferroelectricity. A large
ferroelectric polarization (88.7 C/cm) is predicted in accordance
with recent experimental findings. The net polarization is found to mainly (
98%) originate from Bi atoms. Moreover the large scatter in experimentally
reported polarization values is due to the large anisotropy in the spontaneous
polarization.Comment: 19 pages, 12 figures, 4 table
Spin, charge and orbital ordering in ferrimagnetic insulator YBaMnO
The oxygen-deficient (double) perovskite YBaMnO, containing
corner-linked MnO square pyramids, is found to exhibit ferrimagnetic
ordering in its ground state. In the present work we report
generalized-gradient-corrected, relativistic first-principles full-potential
density-functional calculations performed on YBaMnO in the nonmagnetic,
ferromagnetic and ferrimagnetic states. The charge, orbital and spin orderings
are explained with site-, angular momentum- and orbital-projected density of
states, charge-density plots, electronic structure and total energy studies.
YBaMnO is found to stabilize in a G-type ferrimagnetic state in
accordance with experimental results. The experimentally observed insulating
behavior appears only when we include ferrimagnetic ordering in our
calculation. We observed significant optical anisotropy in this material
originating from the combined effect of ferrimagnetic ordering and crystal
field splitting. In order to gain knowledge about the presence of different
valence states for Mn in YBaMnO we have calculated -edge x-ray
absorption near-edge spectra for the Mn and O atoms. The presence of the
different valence states for Mn is clearly established from the x-ray
absorption near-edge spectra, hyperfine field parameters and the magnetic
properties study. Among the experimentally proposed structures, the recently
reported description based on 4/ is found to represent the stable
structure
Detailed electronic structure studies on superconducting MgB and related compounds
In order to understand the unexpected superconducting behavior of MgB
compound we have made electronic structure calculations for MgB and closely
related systems. Our calculated Debye temperature from the elastic properties
indicate that the average phonon frequency is very large in MgB compared
with other superconducting intermetallics and the exceptionally high in
this material can be explained through BCS mechanism only if phonon softening
occurs or the phonon modes are highly anisotropic. We identified a
doubly-degenerate quasi-two dimensional key-energy band in the vicinity of
along -A direction of BZ which play an important role in
deciding the superconducting behavior of this material. Based on this result,
we have searched for similar kinds of electronic feature in a series of
isoelectronic compounds such as BeB, CaB, SrB, LiBC and
MgBC and found that MgBC is one potential material from the
superconductivity point of view. There are contradictory experimental results
regarding the anisotropy in the elastic properties of MgB ranging from
isotropic, moderately anisotropic to highly anisotropic. In order to settle
this issue we have calculated the single crystal elastic constants for MgB
by the accurate full-potential method and derived the directional dependent
linear compressibility, Young's modulus, shear modulus and relevant elastic
properties. We have observed large anisotropy in the elastic properties. Our
calculated polarized optical dielectric tensor shows highly anisotropic
behavior even though it possesses isotropic transport property. MgB
possesses a mixed bonding character and this has been verified from density of
states, charge density and crystal orbital Hamiltonian population analyses
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