Renormalization of f-levels away from the Fermi energy in electron excitation spectroscopies: Density functional results of Nd2−x_{2-x}Cex_xCuO4_4

Relaxation energies for photoemission, when an occupied electronic state is excited, and for inverse photoemission, when an empty state is filled, are calculated within the density functional theory with application to Nd$_{2-x}$Ce$_x$CuO$_4$. The associated relaxation energies are obtained by computing differences in total energies between the ground state and an excited state in which one hole or electron is added into the system. The relaxation energies of f-electrons are found to be of the order of several eV's, indicating that f-bands will appear substantially away from the Fermi energy ($E_F$) in their spectroscopic images, even if these bands lie near $E_F$. Our analysis explains why it would be difficult to observe f electrons at the $E_F$ even in the absence of strong electronic correlations.Comment: 6 pages, 1 figure, 1 tabl

A competing order scenario of two-gap behavior in hole doped cuprates

Angle-dependent studies of the gap function provide evidence for the coexistence of two distinct gaps in hole doped cuprates, where the gap near the nodal direction scales with the superconducting transition temperature $T_c$, while that in the antinodal direction scales with the pseudogap temperature. We present model calculations which show that most of the characteristic features observed in the recent angle-resolved photoemission spectroscopy (ARPES) as well as scanning tunneling microscopy (STM) two-gap studies are consistent with a scenario in which the pseudogap has a non-superconducting origin in a competing phase. Our analysis indicates that, near optimal doping, superconductivity can quench the competing order at low temperatures, and that some of the key differences observed between the STM and ARPES results can give insight into the superlattice symmetry of the competing order.Comment: 9 pages, 7 fig

A High-Resolution Compton Scattering Study of the Electron Momentum Density in Al

We report high-resolution Compton profiles (CP's) of Al along the three principal symmetry directions at a photon energy of 59.38 keV, together with corresponding highly accurate theoretical profiles obtained within the local-density approximation (LDA) based band-theory framework. A good accord between theory and experiment is found with respect to the overall shapes of the CP's, their first and second derivatives, as well as the anisotropies in the CP's defined as differences between pairs of various CP's. There are however discrepancies in that, in comparison to the LDA predictions, the measured profiles are lower at low momenta, show a Fermi cutoff which is broader, and display a tail which is higher at momenta above the Fermi momentum. A number of simple model calculations are carried out in order to gain insight into the nature of the underlying 3D momentum density in Al, and the role of the Fermi surface in inducing fine structure in the CP's. The present results when compared with those on Li show clearly that the size of discrepancies between theoretical and experimental CP's is markedly smaller in Al than in Li. This indicates that, with increasing electron density, the conventional picture of the electron gas becomes more representative of the momentum density and that shortcomings of the LDA framework in describing the electron correlation effects become less important.Comment: 7 pages, 6 figures, regular articl

Anisotropic softening of collective charge modes in the vicinity of critical doping in a doped Mott insulator

Momentum resolved inelastic resonant x-ray scattering is used to map the evolution of charge excitations over a large range of energies, momenta and doping levels in the electron doped Mott insulator class Nd$_{2-x}$Ce$_x$CuO$_4$. As the doping induced AFM-SC (antiferromagnetic-superconducting) transition is approached, we observe an anisotropic softening of collective charge modes over a large energy scale along the Gamma to (\pi,\pi)-direction, whereas the modes exhibit broadening ($\sim$ 1 eV) with relatively little softening along Gamma to (\pi,0) with respect to the parent Mott insulator (x=0). Our study indicates a systematic collapse of the gap consistent with the scenario that the system dopes uniformly with electrons even though the softening of the modes involves an unusually large energy scale.Comment: 5 pages + 5 Figure

High resolution Compton scattering as a Probe of the Fermi surface in the Iron-based superconductor LaO1−xFxFeAsLaO_{1-x}F_xFeAs

We have carried out first principles all-electron calculations of the (001)-projected 2D electron momentum density and the directional Compton profiles along the [100], [001] and [110] directions in the Fe-based superconductor LaOFeAs within the framework of the local density approximation. We identify Fermi surface features in the 2D electron momentum density and the directional Compton profiles, and discuss issues related to the observation of these features via Compton scattering experiments.Comment: 4 pages, 3 figure

Direct observation of localization in the minority-spin-band electrons of magnetite below the Verwey temperature

Two-dimensional spin-uncompensated momentum density distributions, $\rho_{\rm s}^{2D}({\bf p})$s, were reconstructed in magnetite at 12K and 300K from several measured directional magnetic Compton profiles. Mechanical de-twinning was used to overcome severe twinning in the single crystal sample below the Verwey transition. The reconstructed $\rho_{\rm s}^{2D}({\bf p})$ in the first Brillouin zone changes from being negative at 300 K to positive at 12 K. This result provides the first clear evidence that electrons with low momenta in the minority spin bands in magnetite are localized below the Verwey transition temperature.Comment: 13 pages, 4 figures, accepted in Physical Review