Electronic Characteristics of Quasi-2D Metallochloronitrides: Na(x)HfNCL (T_c=25 K)

Local density functional results are presented for the electron-doped metallochloronitrides A(x)ZrNCl and A(x)HfNCl, A = Li or Na, which superconduct up to 25K. The alkali non-stoichiometry is treated in a virtual crystal approximation. The electronic structure is strongly two dimensional, especially in the conduction band region occupied by the carriers, because the states are formed from the in-plane orbitals d_xy, d_{x^2-y^2} of the metal ion and the p_x, p_y orbitals of the N ion. We predict a change of behavior at a doping level of x=0.3.Comment: To appear in Proc. HTS99 Conf., Miami 1999. Four revtex pages, 5 embedded postscript figure

Magnetism in Atomic-Sized Palladium Contacts and Nanowires

We have investigated Pd nanowires theoretically, and found that, unlike either metallic or free atomic Pd, they exhibit Hund's rule magnetism. In long, monoatomic wires, we find a spin moment of 0.7 Bohr magnetons per atom, whereas for short, monoatomic wires between bulk leads, the predicted moment is about 0.3 Bohr magnetons per wire atom. In contrast, a coaxial (6,1) wire was found to be nonmagnetic. The origin of the wire magnetism is analyzed.Comment: 6 pages, including 4 figure

Mechanism for bipolar resistive switching in transition metal oxides

We introduce a model that accounts for the bipolar resistive switching phenomenom observed in transition metal oxides. It qualitatively describes the electric field-enhanced migration of oxygen vacancies at the nano-scale. The numerical study of the model predicts that strong electric fields develop in the highly resistive dielectric-electrode interfaces, leading to a spatially inhomogeneous oxygen vacancies distribution and a concomitant resistive switching effect. The theoretical results qualitatively reproduce non-trivial resistance hysteresis experiments that we also report, providing key validation to our model.Comment: Accepted for publication in Physical Review B, 6 twocolumn pages, 5 figure

First-Order Insulator-to-Metal Mott Transition in the Paramagnetic 3D System GaTa4Se8

The nature of the Mott transition in the absence of any symmetry braking remains a matter of debate. We study the correlation-driven insulator-to-metal transition in the prototypical 3D Mott system GaTa4Se8, as a function of temperature and applied pressure. We report novel experiments on single crystals, which demonstrate that the transition is of first order and follows from the coexistence of two states, one insulating and one metallic, that we toggle with a small bias current. We provide support for our findings by contrasting the experimental data with calculations that combine local density approximation with dynamical mean-field theory, which are in very good agreement.Comment: 5 pages and 4 figures. Supplemental material: 2 pages, 2 figure

Interchain interactions and magnetic properties of Li2CuO2

An effective Hamiltonian is constructed for an insulating cuprate with edge-sharing chains Li2CuO2.The Hamiltonian contains the nearest and next-nearest neighboring intrachain and zigzag-type interchain interactions.The values of the interactions are obtained from the analysis of the magnetic susceptibility, and this system is found to be described as coupled frustrated chains.We calculate the dynamical spin correlation function S(q,\omega) by using the exact diagonalization method, and show that the spectra of S(q,\omega) are characterized by the zigzag-type interchain interactions. The results of the recent inelastic neutron scattering experiment are discussed in the light of the calculated spectra.Comment: 4 pages, 3 figures, RevTe

Direct observation of the influence of the As-Fe-As angle on the Tc of superconducting SmFeAsO1−x_{1-x}Fx_{x}

The electrical resistivity, crystalline structure and electronic properties calculated from the experimentally measured atomic positions of the compound SmFeAsO$_{0.81}$F$_{0.19}$ have been studied up to pressures ~20GPa. The correlation between the pressure dependence of the superconducting transition temperature (Tc) and crystallographic parameters on the same sample shows clearly that a regular FeAs$_{4}$ tetrahedron maximizes Tc, through optimization of carrier transfer to the FeAs planes as indicated by the evolution of the electronic band structures.Comment: 15pages, 4 figure