A DFT+U study of the catalytic activity of lanthanum nickelate

A density functional theory + Hubbard U (DFT+U) method is implemented to investigate the catalytic activity of lanthanum nickelate (LaNiO₃) for oxygen reduction reaction. Comparison of the surface energies of different LaNiO₃ surfaces shows that {001} surface has the lowest surface energy and hence maximum stability. Two possible terminations of the {001} surface namely LaO and NiO₂ are considered to carry out all our DFT calculations. Calculation of bond lengths of the atoms near the surface and adsorption energies for the reaction intermediates revealed that LaO terminated {001} surface is unstable for the process of OOH adsorption and hence not preferred for the oxygen reduction reaction. However, NiO₂ terminated {001} surface shows excellent catalytic activity for adsorption of all the reaction intermediates and hence is a favourable surface for reactions to occur. Superiority of the NiO₂ terminated {001} surface as catalyst over the LaO terminated one, is also confirmed from the total and partial density of states of the surfaces in presence of the adsorbates, which also shows that the desorption rate of the reaction intermediates is low in case of LaO terminated {001} surface compared to the NiO₂ terminated one.     

Trapping of helium atom by vacancy in tungsten: a density functional theory study

The interaction between helium (He) atom and vacancy defect in tungsten (W) has been investigated by using first-principles simulations. We have obtained that the most stable site for He in tungsten is the substitutional position because He can keep its own electronic structure at this position. In the studied tungsten system, vacancy can act as a trapping center for surrounding He atom with negative trapping energy. The migration behaviors of He atom at tetrahedral interstitial site in W, which can be trapped by vacancy but the final position is almost unchanged comparing with its initial position through structural relaxation, have been predicted and discussed. It is also found that single He atom prefers to go through an octahedral site rather than through a direct path to the vacancy, and the stronger the interaction between He atom and vacancy is, the lower the migration barrier will be.     

Ab initio study of phonon dispersion and thermodynamic properties of pure and doped pyrites

Pyrites (FeS₂) are solid minerals that are found abundantly in Nigeria and are easy to prepare in laboratories. In this work, FeS₂ is studied extensively in its pure state as well as when iron is substitutionally doped with zinc and calcium at concentrations of 0, 0.25, 0.5, 0.75 and 1. Using density functional theory, the eectronic, dynamic and thermodynamic properties were calculated. The results revealed that the lattice parameters and bulk modulus increases with increasing concentration and the obtained values are in agreement with available experimental and theoretical values. Though pyrite, when doped with zinc, obeys Vegard’s law, doping with calcium revealed pronounced deviation from this law. The calculated band structures showed that FeS₂ has an indirect band gap whose size decreases after introducing zinc while doping with calcium increases the band gap. The phonon dispersion of the end members FeS₂ and ZnS₂ indicate that the systems are dynamically stable while CaS₂ is dynamically unstate. Also, the thermodynamic properties of the pure and doped pyrites were calculated and the ranges of temperature at which the lattice and electronic degrees of freedom contribute to the specific heat capacity are presented.     

Two-body decays of gluino at full one-loop level in the quark-flavour violating MSSM

We study the two-body decays of the gluino at full one-loop level in the Minimal Supersymmetric Standard Model with quark-flavour violation (QFV) in the squark sector. The renormalisation is done in the \(\overline{\mathrm{DR}}\) scheme. The gluon and photon radiations are included by adding the corresponding three-body decay widths. We discuss the dependence of the gluino decay widths on the QFV parameters. The main dependence stems from the \(\tilde{c}_R \)–\( \tilde{t}_R\) mixing in the decays to up-type squarks, and from the \(\tilde{s}_R \)–\( \tilde{b}_R\) mixing in the decays to down-type squarks due to the strong constraints from B-physics on the other quark-flavour-mixing parameters. The full one-loop corrections to the gluino decay widths are mostly negative and of the order of about ?10%. The QFV part stays small in the total width but can vary up to ?8% for the decay width into the lightest \(\tilde{u}\) squark. For the corresponding branching ratio the effect is somehow washed out by at least a factor of two. The electroweak corrections can be as large as 35% of the SUSY QCD corrections.     

Likelihood analysis of the minimal AMSB model

We perform a likelihood analysis of the minimal anomaly-mediated supersymmetry-breaking (mAMSB) model using constraints from cosmology and accelerator experiments. We find that either a wino-like or a Higgsino-like neutralino LSP, \(\tilde{\chi }^0_{1}\), may provide the cold dark matter (DM), both with similar likelihoods. The upper limit on the DM density from Planck and other experiments enforces \(m_{\tilde{\chi }^0_{1}} \lesssim 3 \,\, \mathrm {TeV}\) after the inclusion of Sommerfeld enhancement in its annihilations. If most of the cold DM density is provided by the \(\tilde{\chi }^0_{1}\), the measured value of the Higgs mass favours a limited range of \(\tan \beta \sim 5\) (and also for \(\tan \beta \sim 45\) if \(\mu > 0\)) but the scalar mass \(m_0\) is poorly constrained. In the wino-LSP case, \(m_{3/2}\) is constrained to about \(900\,\, \mathrm {TeV}\) and \(m_{\tilde{\chi }^0_{1}}\) to \(2.9\pm 0.1\,\, \mathrm {TeV}\), whereas in the Higgsino-LSP case \(m_{3/2}\) has just a lower limit \(\gtrsim 650\,\, \mathrm {TeV}\) (\(\gtrsim 480\,\, \mathrm {TeV}\)) and \(m_{\tilde{\chi }^0_{1}}\) is constrained to \(1.12 ~(1.13) \pm 0.02\,\, \mathrm {TeV}\) in the \(\mu >0\) (\(\mu <0\)) scenario. In neither case can the anomalous magnetic moment of the muon, \((g-2)_\mu \), be improved significantly relative to its Standard Model (SM) value, nor do flavour measurements constrain the model significantly, and there are poor prospects for discovering supersymmetric particles at the LHC, though there are some prospects for direct DM detection. On the other hand, if the \(\tilde{\chi }^0_{1}\) contributes only a fraction of the cold DM density, future LHC Open image in new window -based searches for gluinos, squarks and heavier chargino and neutralino states as well as disappearing track searches in the wino-like LSP region will be relevant, and interference effects enable \(\mathrm{BR}(B_{s, d} \rightarrow \mu ^+\mu ^-)\) to agree with the data better than in the SM in the case of wino-like DM with \(\mu > 0\).     

A search for sterile neutrinos with the latest cosmological observations

We report the result of a search for sterile neutrinos with the latest cosmological observations. Both cases of massless and massive sterile neutrinos are considered in the \(\Lambda \)CDM cosmology. The cosmological observations used in this work include the Planck 2015 temperature and polarization data, the baryon acoustic oscillation data, the Hubble constant direct measurement data, the Planck Sunyaev–Zeldovich cluster counts data, the Planck lensing data, and the cosmic shear data. We find that the current observational data give a hint of the existence of massless sterile neutrino (as dark radiation) at the 1.44\(\sigma \) level, and the consideration of an extra massless sterile neutrino can indeed relieve the tension between observations and improve the cosmological fit. For the case of massive sterile neutrino, the observations give a rather tight upper limit on the mass, which implies that actually a massless sterile neutrino is more favored. Our result is consistent with the recent result of neutrino oscillation experiment done by the Daya Bay and MINOS collaborations, as well as the recent result of cosmic ray experiment done by the IceCube collaboration.     

Gravity stabilizes itself

We show that a possible resolution to the stabilization of an extra spatial dimension (radion) can be obtained solely in the context of gravitational dynamics itself without the necessity of introducing any external stabilizing field. In this scenario the stabilized value of the radion field gets determined in terms of the parameters appearing in the higher curvature gravitational action. Furthermore, the mass of the radion field and its coupling to the standard model fields are found to be in the weak scale implying possible signatures in the TeV scale colliders. Some resulting implications are also discussed.     

Tens of GHz Tantalum pentoxide‐based micro‐ring all‐optical modulator for Si photonics

A tantalum pentoxide‐based (Ta₂O₅‐based) micro‐ring all‐optical modulator was fabricated. The refractive index inside the micro‐ring cavity was modified using the Kerr effect by injecting a pumped pulse. The transmittance of the ring resonator was controlled to achieve all‐optical modulation at the wavelength of the injected probe. When 12 GHz pulses with a peak power of 1.2 W were coupled in the ring cavity, the transmission spectrum of the Ta₂O₅ resonator was red‐shifted by 0.04 nm because of the Kerr effect. The relationship between the modulation depth and gap of the Ta₂O₅ directional coupler is discussed. An optimized gap of 1100 nm was obtained, and a maximum buildup factor of 11.7 with 84% modulation depth was achieved. The nonlinear refractive index of Ta₂O₅ at 1.55 μm was estimated as 3.4 × 10^?14 cm²/W based on the Kerr effect, which is almost an order of magnitude higher than that of Si₃N₄. All results indicate that Ta₂O₅ has potential for use in nonlinear waveguide applications with modulation speeds as high as tens of GHz.

     

Targeting Upconversion Nanoprobes for Magnetic Resonance Imaging of Early Colon Cancer

Colon cancer (CC) is one of the most common intestinal malignancies and is difficult to detect in its early stage by magnetic resonance imaging (MRI) with currently used contrast agents (CAs). The development of targeted CAs contributes to the early diagnosis of CC and thereby enables early intervention and timely therapy. Considering the outstanding performance of upconversion nanoprobes (UCNPs) in high‐performance MR and fluorescence imaging, a new type of nanoprobes with considerably enhanced imaging performance is developed herein. Carcinoembryonic antigen (CEA) antibody is conjugated onto the surface of UCNPs to achieve the targeted imaging of early CC tumors, which overexpress CEA. Both toxicity tests and histological/hematological examinations demonstrate the excellent biocompatibility of these CC‐targeting nanoprobes, which possess great potential for clinical application in the early diagnosis of CC.