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Register a new userNew Insight into the Properties of Proton Conducting Oxides from Neutron Total Scattering
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In this paper we investigated the most important family of proton conducting oxides, i.e. cerates, by means of pair distribution function analysis (PDF) obtained from total neutron scattering data. The results clearly demonstrates that the local structure plays a fundamental role in the protonation process. Oxygen vacancy creation by acceptor doping reduces the local structure symmetry which is then restored upon water uptake. This mechanism mainly involves the Ba-O shell which flexibility seems to be at the basis of the proton conduction mechanism, thus providing a direct insight on the design of optimal proton conducting materials.
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We demonstrate the applicability of studying the proton dynamics in proton-conducting perovskites using neutron spin-echo spectroscopy, a powerful method hitherto neglected for studies of the proton dynamics in ceramic proton conductors. By combining our neutron spin-echo results of hydrated BaZr0.90Y0.10O2.95 with results obtained from kinetic modeling based on first-principles calculations we show that already over a length-scale as short as 2 nm the long-range proton self-diffusion is observed, and the likely effect of dopant atoms acting as trapping centers has averaged out.
The layered structure of tetragonal Ni(CN)2, consisting of square-planar Ni(CN)4 units linked in the a-b plane, with no true periodicity along the c-axis, is expected to show anisotropic compression on the application of pressure. High-pressure neutron diffraction (elastic) and inelastic neutron scattering experiments have been performed on polycrystalline Ni(CN)2 to investigate its compressibility and stability. The intralayer a lattice parameter does not show any appreciable variation with increase of pressure up to 2.7 kbar. Above this pressure value, a decrease in a is observed. The c lattice parameter decreases slowly up to 1 kbar, then decreases sharply up to 20 kbar. It does not show any significant variation with further pressure increase up to 50 kbar. The response of the lattice parameters to the applied pressure is strongly anisotropic as the interlayer spacing (along the c-axis) shows a significantly larger contraction than the a-b plane. The experimental pressure dependence of the volume data is fitted to a bulk modulus, B0, of 1050 (20) kbar over the pressure range 0-1 kbar, and to 154 (2) kbar in the range 1-50 kbar. The change in the slope of the lattice parameters at 1 kbar is also supported by high-pressure Raman measurements, which indicate a phase transition at 1 kbar. Probably arising from a change in the CN ordering within the Ni(CN)2 layers. Raman measurements, performed up to 200 kbar, highlight the possible existence of a second phase transition taking place at about 70 kbar. Our neutron inelastic scattering measurements of the pressure dependence of the phonon spectra performed up to 2.7 kbar, also support the occurrence of a phase transition at low pressure.
We show that the growth of the heterostructure LaGaO3/SrTiO3 yields the formation of a highly conductive interface. Our samples were carefully analyzed by high resolution electron microscopy, in order to assess their crystal perfection and to evaluate the abruptness of the interface. Their carrier density and sheet resistance are compared to the case of LaAlO3/SrTiO3 and a superconducting transition is found. The results open the route to widening the field of polar-non polar interfaces, pose some phenomenological constrains to their underlying physics and highlight the chance of tailoring their properties for future applications by adopting suitable polar materials.
The electronic properties of single- and multi-cation transparent conducting oxides (TCOs) are investigated using first-principles density functional approach. A detailed comparison of the electronic band structure of stoichiometric and oxygen deficient In$_2$O$_3$, $alpha$- and $beta$-Ga$_2$O$_3$, rock salt and wurtzite ZnO, and layered InGaZnO$_4$ reveals the role of the following factors which govern the transport and optical properties of these TCO materials: (i) the crystal symmetry of the oxides, including both the oxygen coordination and the long-range structural anisotropy; (ii) the electronic configuration of the cation(s), specifically, the type of orbital(s) -- $s$, $p$ or $d$ -- which form the conduction band; and (iii) the strength of the hybridization between the cations states and the p-states of the neighboring oxygen atoms. The results not only explain the experimentally observed trends in the electrical conductivity in the single-cation TCO, but also demonstrate that multicomponent oxides may offer a way to overcome the electron localization bottleneck which limits the charge transport in wide-bandgap main-group metal oxides. Further, the advantages of aliovalent substitutional doping -- an alternative route to generate carriers in a TCO host -- are outlined based on the electronic band structure calculations of Sn, Ga, Ti and Zr-doped InGaZnO$_4$. We show that the transition metal dopants offer a possibility to improve conductivity without compromising the optical transmittance.
Exclusive and kinematically complete high-statistics measurements of quasifree polarized $vec{n}p$ scattering have been performed in the energy region of the narrow resonance structure $d^*$ with $I(J^P) = 0(3^+)$, $M approx$ 2380 MeV/$c^2$ and $Gamma approx$ 70 MeV observed recently in the double-pionic fusion channels $pn to dpi^0pi^0$ and $pn to dpi^+pi^-$. The experiment was carried out with the WASA detector setup at COSY having a polarized deuteron beam impinged on the hydrogen pellet target and utilizing the quasifree process $vec{d}p to np + p_{spectator}$. That way the $np$ analyzing power $A_y$ was measured over a large angular range. The obtained $A_y$ angular distributions deviate systematically from the current SAID SP07 NN partial-wave solution. Incorporating the new $A_y$ data into the SAID analysis produces a pole in the $^3D_3 - ^3G_3$ waves as expected from the $d^*$ resonance hypothesis.
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