Electronic structure and electric-field gradients analysis in CeIn3CeIn_3

Electric field gradients (EFG's) were calculated for the $CeIn_3$ compound at both $^{115}In$ and $^{140}Ce$ sites. The calculations were performed within the density functional theory (DFT) using the augmented plane waves plus local orbital (APW+lo) method employing the so-called LDA+U scheme. The $CeIn_3$ compound were treated as nonmagnetic, ferromagnetic, and antiferromagnetic cases. Our result shows that the calculated EFG's are dominated at the $^{140}Ce$ site by the Ce-4f states. An approximately linear relation is intuited between the main component of the EFG's and total density of states (DOS) at Fermi level. The EFG's from our LDA+U calculations are in better agreement with experiment than previous EFG results, where appropriate correlations had not been taken into account among 4f-electrons. Our result indicates that correlations among 4f-electrons play an important role in this compound and must be taken into account

The Northwest Tropical Atlantic Station (NTAS) : NTAS-17 mooring turnaround cruise report cruise on board FV Pisces May 30 – June 21, 2018 Mayport, FL, USA – Morehead City, NC, USA

The Northwest Tropical Atlantic Station (NTAS) was established to address the need for accurate air-sea flux estimates and upper ocean measurements in a region with strong sea surface temperature anomalies and the likelihood of significant local air–sea interaction on interannual to decadal timescales. The approach is to maintain a surface mooring outfitted for meteorological and oceanographic measurements at a site near 15N, 51W by successive mooring turnarounds. These observations are used to investigate air–sea interaction processes related to climate variability. The NTAS Ocean Reference Station (ORS NTAS) is supported by the National Oceanic and Atmospheric Administration’s (NOAA) Ocean Observing and Monitoring Division. This report documents recovery of the NTAS-16 mooring and deployment of the NTAS-17 mooring at the same site. Both moorings used Surlyn foam buoys as the surface element. These buoys were outfitted with two Air–Sea Interaction Meteorology (ASIMET) systems. Each system measures, records, and transmits via Argos satellite the surface meteorological variables necessary to compute air–sea fluxes of heat, moisture and momentum. The upper 160 m of the mooring line were outfitted with oceanographic sensors for the measurement of temperature, salinity and velocity. The mooring turnaround was done by the Upper Ocean Processes Group of the Woods Hole Oceanographic Institution (WHOI), onboard F/V Pisces, Cruise PC-18-03. The cruise took place between May 30 and June 21 2018. The NTAS-17 mooring was deployed on June 10, and the NTAS-16 mooring was recovered on June 12. No inter-comparison between ship and buoys was performed on this cruise. This report describes these operations, as well as other work done on the cruise and some of the pre-cruise buoy preparations. Other operations during PC-18-03 consisted in the recovery and deployment of the Meridional Overturning Variability Experiment (MOVE) subsurface moorings array (MOVE 1 in the east, and MOVE 3 and 4 in the west near Guadeloupe). Acoustic download of data from Pressure Inverted Echo Sounders (PIES) was also conducted. MOVE is designed to monitor the integrated deep meridional flow in the tropical North Atlantic.Funding was provided by the National Oceanic and Atmospheric Administration under Grant No. NA14OAR432015

Treatment of Heart Failure with Preserved Ejection Fraction

Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/90240/1/phco.31.3.312.pd

A Density Functional Study of Atomic Hydrogen and Oxygen Chemisorption on the Relaxed (0001) Surface of Double Hexagonal Close Packed Americium

Ab initio total energy calculations within the framework of density functional theory have been performed for atomic hydrogen and oxygen chemisorption on the (0001) surface of double hexagonal packed americium using a full-potential all-electron linearized augmented plane wave plus local orbitals method. Chemisorption energies were optimized with respect to the distance of the adatom from the relaxed surface for three adsorption sites, namely top, bridge, and hollow hcp sites, the adlayer structure corresponding to coverage of a 0.25 monolayer in all cases. Chemisorption energies were computed at the scalar-relativistic level (no spin-orbit coupling NSOC) and at the fully relativistic level (with spin-orbit coupling SOC). The two-fold bridge adsorption site was found to be the most stable site for O at both the NSOC and SOC theoretical levels with chemisorption energies of 8.204 eV and 8.368 eV respectively, while the three-fold hollow hcp adsorption site was found to be the most stable site for H with chemisorption energies of 3.136 eV at the NSOC level and 3.217 eV at the SOC level. The respective distances of the H and O adatoms from the surface were found to be 1.196 Ang. and 1.164 Ang. Overall our calculations indicate that chemisorption energies in cases with SOC are slightly more stable than the cases with NSOC in the 0.049-0.238 eV range. The work functions and net magnetic moments respectively increased and decreased in all cases compared with the corresponding quantities of bare dhcp Am (0001) surface. The partial charges inside the muffin-tins, difference charge density distributions, and the local density of states have been used to analyze the Am-adatom bond interactions in detail. The implications of chemisorption on Am 5f electron localization-delocalization are also discussed.Comment: 9 Tables, 5 figure

Adsorption and dissociation of molecular oxygen on the (0001) surface of double hexagonal close packed americium

In our continuing attempts to understand theoretically various surface properties such as corrosion and potential catalytic activity of actinide surfaces in the presence of environmental gases, we report here the first ab initio study of molecular adsorption on the double hexagonal packed (dhcp) americium (0001) surface. Dissociative adsorption is found to be energetically more favorable compared to molecular adsorption. The most stable configuration corresponds to a horizontal approach molecular dissociation with the oxygen atoms occupying neighboring h3 sites, with chemisorption energies at the NSOC and SOC theoretical levels being 9.395 eV and 9.886 eV, respectively. The corresponding distances of the oxygen molecule from the surface and oxygen-oxygen distance were found to be 0.953 Ang. and 3.731 Ang., respectively. Overall our calculations indicate that chemisorption energies in cases with SOC are slightly more stable than the cases with NSOC in the 0.089-0.493 eV range. The work functions and net magnetic moments respectively increased and decreased in all cases compared with the corresponding quantities of the bare dhcp Am (0001) surface. The adsorbate-substrate interactions have been analyzed in detail using the partial charges inside the muffin-tin spheres, difference charge density distributions, and the local density of states. The effects, if any, of chemisorption on the Am 5f electron localization-delocalization characteristics in the vicinity of the Fermi level are also discussed.Comment: 6 tables, 10 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 $k_F=(1+\rho )\pi /2$, $\rho$ 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 $J_H$ between the local moments. It is then directly observed in the conventional Kondo lattice $(J_H=0)$, in the narrow range of Kondo couplings where the long distance properties of the model are numerically accessible.Comment: 11 pages, 6 figure

Quantized Majorana conductance

Majorana zero-modes hold great promise for topological quantum computing. Tunnelling spectroscopy in electrical transport is the primary tool to identify the presence of Majorana zero-modes, for instance as a zero-bias peak (ZBP) in differential-conductance. The Majorana ZBP-height is predicted to be quantized at the universal conductance value of 2e2/h at zero temperature. Interestingly, this quantization is a direct consequence of the famous Majorana symmetry, 'particle equals antiparticle'. The Majorana symmetry protects the quantization against disorder, interactions, and variations in the tunnel coupling. Previous experiments, however, have shown ZBPs much smaller than 2e2/h, with a recent observation of a peak-height close to 2e2/h. Here, we report a quantized conductance plateau at 2e2/h in the zero-bias conductance measured in InSb semiconductor nanowires covered with an Al superconducting shell. Our ZBP-height remains constant despite changing parameters such as the magnetic field and tunnel coupling, i.e. a quantized conductance plateau. We distinguish this quantized Majorana peak from possible non-Majorana origins, by investigating its robustness on electric and magnetic fields as well as its temperature dependence. The observation of a quantized conductance plateau strongly supports the existence of non-Abelian Majorana zero-modes in the system, consequently paving the way for future braiding experiments.Comment: 5 figure

Optical study of the band structure of wurtzite GaP nanowires

We investigated the optical properties of wurtzite (WZ) GaP nanowires by performing photoluminescence (PL) and time-resolved PL measurements in the temperature range from 4 K to 300 K, together with atom probe tomography to identify residual impurities in the nanowires. At low temperature, the WZ GaP luminescence shows donor-acceptor pair emission at 2.115 eV and 2.088 eV, and Burstein-Moss band-filling continuum between 2.180 and 2.253 eV, resulting in a direct band gap above 2.170 eV. Sharp exciton α-β-γ lines are observed at 2.140-2.164-2.252 eV, respectively, showing clear differences in lifetime, presence of phonon replicas, and temperature- dependence. The excitonic nature of those peaks is critically discussed, leading to a direct band gap o

Electronic and structural properties of superconducting MgB2_2, CaSi2_2 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 $\sigma$-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

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.