Role of c-axis pairs in V2O3 from the band-structure point of view

The common interpretation of the LDA band structure of V$_{2}$O$_{3}$ is that the apparent splitting of the $a_{1g}$ band into a low intensity structure deep below the Fermi energy and a high intensity feature above it, is due to the bonding-antibonding coupling of the vertical V-V pair. Using tight-binding fitting to --as well as first-principles NMTO downfolding of-- the spin-up LDA+U $a_{1g}$ band, we show that there are other hopping integrals which are equally important for the band shape as the integral for hopping between the partners of the pair

Fermi pockets and correlation effects in underdoped YBa2Cu3O6.5

The detection of quantum oscillations in the electrical resistivity of YBa2Cu3O6.5 provides direct evidence for the existence of Fermi surface pockets in an underdoped cuprate. We present a theoretical study of the electronic structure of YBa2Cu3O7-d (YBCO) aiming at establishing the nature of these Fermi pockets, i.e. CuO2 plane versus CuO chain or BaO. We argue that electron correlation effects, such as orbital-dependent band distortions and highly anisotropic self-energy corrections, must be taken into account in order to properly interpret the quantum oscillation experiments.Comment: A high-resolution version can be found at http://www.physics.ubc.ca/~quantmat/ARPES/PUBLICATIONS/Articles/YBCO_OrthoII_LDA.pd

Strong spin-orbit coupling effects on the Fermi surface of Sr2RuO4 and Sr2RhO4

We present a first-principle study of spin-orbit coupling effects on the Fermi surface of Sr2RuO4 and Sr2RhO4. For nearly degenerate bands, spin-orbit coupling leads to a dramatic change of the Fermi surface with respect to non-relativistic calculations; as evidenced by the comparison with experiments on Sr2RhO4, it cannot be disregarded. For Sr2RuO4, the Fermi surface modifications are more subtle but equally dramatic in the detail: spin-orbit coupling induces a strong momentum dependence, normal to the RuO2 planes, for both orbital and spin character of the low-energy electronic states. These findings have profound implications for the understanding of unconventional superconductivity in Sr2RuO4.Comment: A high-resolution version can be found at http://www.physics.ubc.ca/~quantmat/ARPES/PUBLICATIONS/Articles/SO_Sr2RuO4.pd

Band structure approach to the resonant x-ray scattering

We study the resonance behaviour of the forbidden 600 and 222 x-ray Bragg peaks in Ge using LDA band structure methods. These Bragg peaks remain forbidden in the resonant dipole scattering approximation even taking into account the non local nature of the band states. However they become allowed at resonance if the eigenstates of the unoccupied conduction band involve a hybridization of p like and d like atomic states. We show that the energy dependence of the resonant behaviour, including the phase of the scattering, is a direct measure of this p-d hybridization.and obtain quantitative agreement with experiment. A simple physical picture involving a product of dipole and quadrupolar transition matrix elements explains this behaviour and shows that it should be generally true for cases where the resonating atom is not at an inversion center. This has strong implications for the description of the resonance behavior of x-ray scattering in materials where the resonant atom is not at an inversion center such as V2O3 and in ferro and antiferro electric and piezo electric materials in general.Comment: 4 pages, 5figure

Magnetic Excitations in La2CuO4 probed by Indirect Resonant Inelastic X-ray Scattering

Recent experiments on La$_2$CuO$_4$ suggest that indirect resonant inelastic X-ray scattering (RIXS) might provide a probe for transversal spin dynamics. We present in detail a systematic expansion of the relevant magnetic RIXS cross section by using the ultrashort core-hole lifetime (UCL) approximation. We compute the scattering intensity and its momentum dependence in leading order of the UCL expansion. The scattering is due to two-magnon processes and is calculated within a linear spin-wave expansion of the Heisenberg spin model for this compound, including longer range and cyclic spin interactions. We observe that the latter terms in the Hamiltonian enhance the first moment of the spectrum if they strengthen the antiferromagnetic ordering. The theoretical spectra agree very well with experimental data, including the observation that scattering intensity vanishes for the transferred momenta ${\bf q} = (0,0)$ and ${\bf q} = (\pi,\pi)$. We show that at finite temperature there is an additional single-magnon contribution to the scattering with a spectral weight proportional to $T^3$. We also compute the leading corrections to the UCL approximation and find them to be small, putting the UCL results on a solid basis. All this univocally points to the conclusion that the observed low temperature RIXS intensity in La$_2$CuO$_4$ is due to two-magnon scattering.Comment: 11 pages, 13 figures, Phys. Rev. B 77, 134428 (2008) (v4: corrected figs 7

Cleaving-temperature dependence of layered-oxide surfaces

The surfaces generated by cleaving non-polar, two-dimensional oxides are often considered to be perfect or ideal. However, single particle spectroscopies on Sr2RuO4, an archetypal non-polar two dimensional oxide, show significant cleavage temperature dependence. We demonstrate that this is not a consequence of the intrinsic characteristics of the surface: lattice parameters and symmetries, step heights, atom positions, or density of states. Instead, we find a marked increase in the density of defects at the mesoscopic scale with increased cleave temperature. The potential generality of these defects to oxide surfaces may have broad consequences to interfacial control and the interpretation of surface sensitive measurements

Cu KK-edge Resonant Inelastic X-Ray Scattering in Edge-Sharing Cuprates

We present calculations for resonant inelastic x-ray scattering (RIXS) in edge-shared copper oxide systems, such as CuGeO$_{3}$ and Li$_{2}$CuO$_{2}$, appropriate for hard x-ray scattering where the photoexcited electron lies above oxygen 2p and copper 3d orbital energies. We perform exact diagonalizations of the multi-band Hubbard and determine the energies, orbital character and resonance profiles of excitations which can be probed via RIXS. We find excellent agreement with recent results on Li$_{2}$CuO$_{2}$ and CuGeO$_{3}$ in the 2-7 eV photon energy loss range.Comment: Updated with new data, expanded 9 pages, 9 figure