Random local strain effects in homovalent-substituted relaxor ferroelectrics: a first-principles study of BaTi0.74Zr0.26O3

We present first-principles supercell calculations on BaTi0.74Zr0.26O3, a prototype material for relaxors with a homovalent substitution. From a statistical analysis of relaxed structures, we give evidence for four types of Ti-atom polar displacements: along the , , or directions of the cubic unit cell, or almost cancelled. The type of a Ti displacement is entirely determined by the Ti/Zr distribution in the adjacent unit cells. The underlying mechanism involves local strain effects that ensue from the difference in size between the Ti4+ and Zr4+ cations. These results shed light on the structural mechanisms that lead to disordered Ti displacements in BaTi(1-x)Zr(x)O3 relaxors, and probably in other BaTiO3-based relaxors with homovalent substitution.Comment: 5 pages, 4 figure

Effect of high pressure on multiferroic BiFeO3

We report experimental evidence for pressure instabilities in the model multiferroic BiFeO3 and namely reveal two structural phase transitions around 3 GPa and 10 GPa by using diffraction and far-infrared spectroscopy at a synchrotron source. The intermediate phase from 3 to 9 GPa crystallizes in a monoclinic space group, with octahedra tilts and small cation displacements. When the pressure is further increased the cation displacements (and thus the polar character) of BiFeO3 is suppressed above 10 GPa. The above 10 GPa observed non-polar orthorhombic Pnma structure is in agreement with recent theoretical ab-initio prediction, while the intermediate monoclinic phase was not predicted theoretically.Comment: new version, accepted for publication in Phys. Rev.

Disorder-induced topological change of the superconducting gap structure in iron pnictides

In superconductors with unconventional pairing mechanisms, the energy gap in the excitation spectrum often has nodes, which allow quasiparticle excitations at low energies. In many cases, e.g. $d$-wave cuprate superconductors, the position and topology of nodes are imposed by the symmetry, and thus the presence of gapless excitations is protected against disorder. Here we report on the observation of distinct changes in the gap structure of iron-pnictide superconductors with increasing impurity scattering. By the successive introduction of nonmagnetic point defects into BaFe$_2$(As$_{1-x}$P$_x$)$_2$ crystals via electron irradiation, we find from the low-temperature penetration depth measurements that the nodal state changes to a nodeless state with fully gapped excitations. Moreover, under further irradiation the gapped state evolves into another gapless state, providing bulk evidence of unconventional sign-changing $s$-wave superconductivity. This demonstrates that the topology of the superconducting gap can be controlled by disorder, which is a strikingly unique feature of iron pnictides.Comment: 5 pages, 4 figure

Magnetic ground state and magnon-phonon interaction in multiferroic h-YMnO3_3

Inelastic neutron scattering has been used to study the magneto-elastic excitations in the multiferroic manganite hexagonal YMnO$_3$. An avoided crossing is found between magnon and phonon modes close to the Brillouin zone boundary in the $(a,b)$-plane. Neutron polarization analysis reveals that this mode has mixed magnon-phonon character. An external magnetic field along the $c$-axis is observed to cause a linear field-induced splitting of one of the spin wave branches. A theoretical description is performed, using a Heisenberg model of localized spins, acoustic phonon modes and a magneto-elastic coupling via the single-ion magnetostriction. The model quantitatively reproduces the dispersion and intensities of all modes in the full Brillouin zone, describes the observed magnon-phonon hybridized modes, and quantifies the magneto-elastic coupling. The combined information, including the field-induced magnon splitting, allows us to exclude several of the earlier proposed models and point to the correct magnetic ground state symmetry, and provides an effective dynamic model relevant for the multiferroic hexagonal manganites.Comment: 12 pages, 10 figure

Existential witness extraction in classical realizability and via a negative translation

We show how to extract existential witnesses from classical proofs using Krivine's classical realizability---where classical proofs are interpreted as lambda-terms with the call/cc control operator. We first recall the basic framework of classical realizability (in classical second-order arithmetic) and show how to extend it with primitive numerals for faster computations. Then we show how to perform witness extraction in this framework, by discussing several techniques depending on the shape of the existential formula. In particular, we show that in the Sigma01-case, Krivine's witness extraction method reduces to Friedman's through a well-suited negative translation to intuitionistic second-order arithmetic. Finally we discuss the advantages of using call/cc rather than a negative translation, especially from the point of view of an implementation.Comment: 52 pages. Accepted in Logical Methods for Computer Science (LMCS), 201

Nonlocal correlations in iron pnictides and chalcogenides

Deviations of low-energy electronic structurse of iron-based superconductors from density-functional-theory predictions have been parametrized in terms of band- and orbital-dependent mass renormalizations and energy shifts. The former have typically been described in terms of a local self-energy within the framework of dynamical mean field theory, while the latter appears to require nonlocal effects due to interband scattering. By calculating the renormalized band structure in both random phase approximation (RPA) and the two-particle self-consistent approximation (TPSC), we show that correlations in pnictide systems like LaFeAsO and LiFeAs can be described rather well by a nonlocal self-energy. In particular, Fermi pocket shrinkage as seen in experiments occurs due to repulsive interband finite-energy scattering. For the canonical iron chalcogenide system FeSe in its bulk tetragonal phase, the situation is, however, more complex since even including momentum-dependent band renormalizations cannot explain experimental findings. We propose that the nearest-neighbor Coulomb interaction may play an important role in band-structure renormalization in FeSe. We further compare our evaluations of nonlocal quasiparticle scattering lifetime within RPA and TPSC with experimental data for LiFeAs

A Randomized, Double‐Blind, Double‐Dummy, Multicenter Trial of Voriconazole and Fluconazole in the Treatment of Esophageal Candidiasis in Immunocompromised Patients

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Increased clonal hematopoiesis involving DNA damage response genes in patients undergoing lung transplantation

BACKGROUNDCellular stressors influence the development of clonal hematopoiesis (CH). We hypothesized that environmental, inflammatory, and genotoxic stresses drive the emergence of CH in lung transplant recipients. METHODSWe performed a cross-sectional cohort study of 85 lung transplant recipients to characterize CH prevalence. We evaluated somatic variants using duplex error-corrected sequencing and germline variants using whole exome sequencing. We evaluated CH frequency and burden using χ2 and Poisson regression, and we evaluated associations with clinical and demographic variables and clinical outcomes using χ2, logistic regression, and Cox regression. RESULTSCH in DNA damage response (DDR) genes TP53, PPM1D, and ATM was increased in transplant recipients compared with a control group of older adults (28% versus 0%, adjusted OR [aOR], 12.9 [1.7-100.3], P = 0.0002). Age (OR, 1.13 [1.03-1.25], P = 0.014) and smoking history (OR 4.25 [1.02-17.82], P = 0.048) were associated with DDR CH. Germline variants predisposing to idiopathic pulmonary fibrosis were identified but not associated with CH. DDR CH was associated with increased cytomegalovirus viremia versus patients with no (OR, 7.23 [1.95-26.8], P = 0.018) or non-DDR CH (OR, 7.64 [1.77-32.89], P = 0.024) and mycophenolate discontinuation (aOR, 3.8 [1.3-12.9], P = 0.031). CONCLUSIONCH in DDR genes is prevalent in lung transplant recipients and is associated with posttransplant outcomes including cytomegalovirus activation and mycophenolate intolerance. FUNDINGNIH/NHLBI K01HL155231 (LKT), R25HL105400 (LKT), Foundation for Barnes-Jewish Hospital (LKT), Evans MDS Center at Washington University (KAO, MJW), ASH Scholar Award (KAO), NIH K12CA167540 (KAO), NIH P01AI116501 (AEG, DK), NIH R01HL094601 (AEG), and NIH P01CA101937 (DCL)

Stellar 36,38^{36,38}Ar(n,γ)37,39(n,\gamma)^{37,39}Ar reactions and their effect on light neutron-rich nuclide synthesis

The $^{36}$Ar$(n,\gamma)^{37}$Ar ($t_{1/2}$ = 35 d) and $^{38}$Ar$(n,\gamma)^{39}$Ar (269 y) reactions were studied for the first time with a quasi-Maxwellian ($kT \sim 47$ keV) neutron flux for Maxwellian Average Cross Section (MACS) measurements at stellar energies. Gas samples were irradiated at the high-intensity Soreq applied research accelerator facility-liquid-lithium target neutron source and the $^{37}$Ar/$^{36}$Ar and $^{39}$Ar/$^{38}$Ar ratios in the activated samples were determined by accelerator mass spectrometry at the ATLAS facility (Argonne National Laboratory). The $^{37}$Ar activity was also measured by low-level counting at the University of Bern. Experimental MACS of $^{36}$Ar and $^{38}$Ar, corrected to the standard 30 keV thermal energy, are 1.9(3) mb and 1.3(2) mb, respectively, differing from the theoretical and evaluated values published to date by up to an order of magnitude. The neutron capture cross sections of $^{36,38}$Ar are relevant to the stellar nucleosynthesis of light neutron-rich nuclides; the two experimental values are shown to affect the calculated mass fraction of nuclides in the region A=36-48 during the weak $s$-process. The new production cross sections have implications also for the use of $^{37}$Ar and $^{39}$Ar as environmental tracers in the atmosphere and hydrosphere.Comment: 18 pages + Supp. Mat. (13 pages) Accepted for publication in Phys. Rev. Let