Ab initio calculations of the physical properties of transition metal carbides and nitrides and possible routes to high-Tc

Ab initio linear-response calculations are reported of the phonon spectra and the electron-phonon interaction for several transition metal carbides and nitrides in a NaCl-type structure. For NbC, the kinetic, optical, and superconducting properties are calculated in detail at various pressures and the normal-pressure results are found to well agree with the experiment. Factors accounting for the relatively low critical temperatures Tc in transition metal compounds with light elements are considered and the possible ways of increasing Tc are discussed.Comment: 19 pages, 7 figure

Electronic structure of the (111) and (-1-1-1) surfaces of cubic BN: A local-density-functional ab initio study

We present ab initio local-density-functional electronic structure calculations for the (111) and (-1-1-1) surfaces of cubic BN. The energetically stable reconstructions, namely the N adatom, N3 triangle models on the (111), the (2x1), boron and nitrogen triangle patterns on the (-1-1-1) surface are investigated. Band structure and properties of the surface states are discussed in detail.Comment: 8 pages, 12 figure

A Transport and Microwave Study of Superconducting and Magnetic RuSr2EuCu2O8

We have performed susceptibility, thermopower, dc resistance and microwave measurements on RuSr2EuCu2O8. This compound has recently been shown to display the coexistence of both superconducting and magnetic order. We find clear evidence of changes in the dc and microwave resistance near the magnetic ordering temperature (132 K). The intergranular effects were separated from the intragranular effects by performing microwave measurements on a sintered ceramic sample as well as on a powder sample dispersed in an epoxy resin. We show that the data can be interpreted in terms of the normal-state resistivity being dominated by the CuO2 layers with exchange coupling to the Ru moments in the RuO2 layers. Furthermore, most of the normal-state semiconductor-like upturn in the microwave resistance is found to arise from intergranular transport. The data in the superconducting state can be consistently interpreted in terms of intergranular weak-links and an intragranular spontaneous vortex phase due to the ferromagnetic component of the magnetization arising from the RuO2 planes.Comment: 20 pages including 6 figures in pdf format. To be published in Phys. Rev.

Planar Cu and O hole densities in high-Tc cuprates determined with NMR

The electric hyperfine interaction observable in atomic spectroscopy for O and Cu ions in various configurations is used to analyze the quadrupole splitting of O and Cu nuclear magnetic resonance (NMR) in La2-xSrxCuO4 and YBa2Cu3O6+y and to determine the hole densities at both sites as a function of doping. It is found that in La2-xSrxCuO4 all doped holes (x) reside in the Cu-O plane but almost exclusively at O. For YBa2Cu3O6+y and y<0.6 doped holes are found at planar Cu as well as O. For y>0.6 further doping increases the hole content only for planar O. The phase diagram based on NMR data is presented. Further implications from the Cu A and B site in La2-xSrxCuO4 and the two planar O sites in YBa2Cu3O6+y and consequences for the phase diagram are discussed.Comment: 18 pages, 1 figure, 2 tables, 2 appendice