Abstract: YCuO2 delafossite crystallizes into two stacking variants; hexagonal 2H or rhombohedral 3R, depending on the preparation conditions. The structure of the fully oxygenated material YCuO2.50 has been determined as orthorhombic (a(O) = 6.1961 Angstrom; b(O) = 11.2158 Angstrom; c(O) = 7.1505 Angstrom; space group Pnma). The structure is based on the hexagonal 2H structure (a(O) = a(H)root3; b(O) = c(H); c(O) = 2a(H)). Upon incomplete oxidation, a different YCuOZ phase with ideal composition YCuO2.33 and lattice parameters a(H root)3, a(H)root3, c(H) is also formed. Diffraction patterns are often very complex because of the presence of planar defects and intergrowth of both phases. Under electron beam irradiation, oxygen is released from the structure and one phase gradually transforms into the other. (C) 2001 Academic Press.

Abstract: We propose a simple way of probing the number of modes contributing to the channeling in graphene waveguides which are formed by a gauge potential produced by mechanical strain. The energy mode structure for both homogeneous and non-homogeneous strain regimes is carefully studied using the continuum description of the Dirac equation. We found that high strain values privilege negative (instead of positive) group velocities throughout the guidance, sorting the types of modes flowing through it. We also show how the effect of a substrate-induced gap competes against the strain.

Abstract: We study the commensurability oscillations in silicene subject to a perpendicular electric field E-z, a weak magnetic field B, and a weak periodic potential V = V-0 cos(Cy); C = 2 pi/a(0) with a(0) its period. The field E-z and/or the modulation lift the spin degeneracy of the Landau levels and lead to spin and valley resolved Weiss oscillations. The spin resolution is maximal when the field E-z is replaced by a periodic one E-z = E-0 cos(Dy); D = 2 pi/b(0), while the valley one is maximal for b(0) = a(0). In certain ranges of B values, the current is fully spin or valley polarized. Additional quantum Hall conductivity plateaux arise due to spin and valley intra-Landau-level transitions. (C) 2014 AIP Publishing LLC.

Abstract: We have realized a reversible structure transformation of one-dimensional 1D K4CdCl6-type Sr3CoMO6 with the Co2+/M4+ cation ordering into the two-dimensional 2D double layered Ruddlesden-Popper structure Sr3CoMO7-delta with a random distribution of Co and M (with M = Ru, Ir) upon increasing the partial oxygen pressure. The combined soft and hard X-ray absorption spectroscopy studies show that under transformation, Co and M cations were oxidized to Co3+ and M5+. During oxidation, high-spin Co2+ in Sr3CoMO6 first transforms into high-spin Co3+ in oxygen-deficient Sr3CoMO7-delta, and then further transforms into low-spin Co3+ in fully oxidized Sr3CoMO7 upon further increasing the partial pressure of oxygen. The 1D Sr3CoMO6 compound is magnetically ordered at low temperatures with the magnetic moments lying along the c-axis. Their alignment is parallel for Sr3CoRuO6 and antiparallel for Sr3CoIrO6. The 2D compounds reveal a spin-glass-like behavior related to the random distribution of magnetic cations in the structure.

Abstract: In order to study quantum effects in a two-dimensional crystal lattice of a free-standing monolayer graphene, we have performed both path-integral Monte Carlo (PIMC) and classical Monte Carlo (MC) simulations for temperatures up to 2000 K. The REBO potential is used for the interatomic interaction. The total energy, interatomic distance, root-mean-square displacement of the atom vibrations, and the free energy of the graphene layer are calculated. The obtained lattice vibrational energy per atom from the classical MC simulation is very close to the energy of a three-dimensional harmonic oscillator 3k(B)T. The PIMC simulation shows that quantum effects due to zero-point vibrations are significant for temperatures T < 1000 K. The quantum contribution to the lattice vibrational energy becomes larger than that of the classical lattice for T < 400 K. The lattice expansion due to the zero-point motion causes an increase of 0.53% in the lattice parameter. A minimum in the lattice parameter appears at T similar or equal to 500 K. Quantum effects on the atomic vibration amplitude of the graphene lattice and its free energy are investigated.

Abstract: The substitution of vanadium in vanadium dioxide VO2 influences the critical temperatures of structural and metal-to-insulator transitions in different ways depending on the valence of the dopant. Rhenium adopts valence states between + 4 and + 7 in an octahedral oxygen surrounding and is particularly interesting in this context. Structural investigation of V1-xRexO2 solid solutions (0.01 <= x <= 0.30) between 80 and 1200 K using synchrotron X-ray powder diffraction revealed only two polymorphs that resemble VO2: the low-temperature monoclinic MoO2-type form (space group P2(1)/c), and the tetragonal rutile-like form (space group P4(2)/mnm). However, for compositions with 0.03 < x <= 0.15 a phase separation in the solid solution was observed below 1000 K upon cooling down from 1200 K, giving rise to two isostructural phases with slightly different lattice parameters. This is reflected in the appearance of two metal-toinsulator transition temperatures detected by magnetization and specific heat measurements. Comprehensive X-ray photoelectron spectroscopy studies showed that an increased amount of Re leads to a change in the Re valence state from solely Re6+ at a low doping level (<= 3 at% Re) via mixed-valence states Re4+/Re6+ for at least 0.03 < x <= 0.10, up to nearly pure Re4+ in V0.70Re0.30O2. Thus, compositions V1-xRexO2 with only one valence state of Re in the material (Re6+ or Re4+) can be obtained as a single phase, while intermediate compositions are subjected to a phase separation, presumably due to different valence states of Re.

Abstract: <script type='text/javascript'>document.write(unpmarked('Solid electrolytes are important materials with a wide range of technological applications. This work reports the crystal structure and electrical properties of a new solid electrolyte Na9Al(MoO4)(6). The monoclinic Na9Al(MoO4)(6) consists of isolated polyhedral, [Al(MoO4)(6)](9-) clusters composed of a central AlO6 octahedron sharing vertices with six MoO4 tetrahedra to form a three-dimensional framework. The AlO6 octahedron also shares edges with one NalO(6) octahedron and two Na2O(6) octahedra. Na3-Na5 atoms are located in the framework cavities. The structure is related to that of sodium ion conductor II-Na3Fe2(AsO4)(3). High-temperature conductivity measurements revealed that the conductivity (sigma) of Na9Al(MoO4)(6) at 803 K equals 1.63 X 10(-2) S cm(-1). The temperature behavior of the Na-23 and Al-27 nuclear magnetic resonance spectra and the spin-lattice relaxation rates of the Na-23 nuclei indicate the presence of fast Na+ ion diffusion in the studied compound. At T\u003C490 K, diffusion occurs by means of Na+ ion jumps exclusively through the sublattice of Na3-Na5 positions, whereas Na1 and Na2 become involved in the diffusion processes (through chemical exchange with the Na3-Na5 sublattice) only at higher temperatures.'));

Abstract: Starting from the shell structure in atoms and the significant correlation within electron pairs, we distinguish the exchange-correlation effects between two electrons of opposite spins occupying the same orbital from the average correlation among many electrons in a crystal. In the periodic potential of the crystal with lattice constant larger than the effective Bohr radius of the valence electrons, these correlated electron pairs can form a metastable energy band above the corresponding single-electron band separated by an energy gap. In order to determine if these metastable electron pairs can be stabilized, we calculate the many-electron exchange-correlation renormalization and the polaron correction to the two-band system with single electrons and electron pairs. We find that the electron-phonon interaction is essential to counterbalance the Coulomb repulsion and to stabilize the electron pairs. The interplay of the electron-electron and electron-phonon interactions, manifested in the exchange-correlation energies, polaron effects, and screening, is responsible for the formation of electron pairs (bipolarons) that are located on the Fermi surface of the single-electron band.