We present a Greens function based framework for modeling the scanning tunneling spectrum from the normal as well as the superconducting state of complex materials where the nature of the tunneling process$-$ i.e. the effect of the tunneling matrix e
lement, is properly taken into account. The formalism is applied to the case of optimally doped Bi$_2$Sr$_2$CaCu$_2$O$_{8+delta}$ (Bi2212) high-Tc superconductor using a large tight-binding basis set of electron and hole orbitals. The results show clearly that the spectrum is modified strongly by the effects of the tunneling matrix element and that it is not a simple replica of the local density of states (LDOS) of the Cu-$d_{x^2-y^2}$ orbitals with other orbitals playing a key role in shaping the spectra. We show how the spectrum can be decomposed usefully in terms of tunneling channels or paths through which the current flows from various orbitals in the system to the scanning tip. Such an analysis reveals symmetry forbidden and symmetry enhanced paths between the tip and the cuprate layers. Significant contributions arise from not only the CuO$_2$ layer closest to the tip, but also from the second CuO$_2$ layer. The spectrum also contains a longer range background reflecting the non-local nature of the underlying Bloch states. In the superconducting state, coherence peaks are found to be dominated by the anomalous components of Greens function.
We discuss how variations in the scanning tunneling microscope (STM) tip, whether unintentional or intentional, can lead to changes in topographic images and dI/dV spectra. We consider the possibility of utilizing functionalized tips in order to impr
ove the sensitivity of STM experiments to local irregularities at the surface or hidden below the surface layers. The change in the tip symmetry can radically alter the contrast of the topographic image due to changes in tip-surface overlap. The dI/dV curves change their shape according to which sample bands the tip orbital tends to overlap. In addition, relative phases between competing tunneling channels can be inverted by changing the tip symmetry, which could help reveal the origin of a local irregularity in tunneling spectrum.
We have developed a material specific theoretical framework for modelling scanning tunneling spectroscopy (STS) of high temperature superconducting materials in the normal as well as the superconducting state. Results for $Bi_2Sr_2CaCu_2O_{8+delta}$
(Bi2212) show clearly that the tunneling process strongly modifies the STS spectrum from the local density of states (LDOS) of the $d_{x^2-y^2}$ orbital of Cu. The dominant tunneling channel to the surface Bi involves the $d_{x^2-y^2}$ orbitals of the four neighbouring Cu atoms. In accord with experimental observations, the computed spectrum displays a remarkable asymmetry between the processes of electron injection and extraction, which arises from contributions of Cu $d_{z^2}$ and other orbitals to the tunneling current.
We analyze how the coherence peaks observed in Scanning Tunneling Spectroscopy (STS) of cuprate high temperature superconductors are transferred from the cuprate layer to the oxide layers adjacent to the STS microscope tip. For this purpose, we have
carried out a realistic multiband calculation for the superconducting state of Bi$_2$Sr$_2$CaCu$_2$O$_{8+delta}$ (Bi2212) assuming a short range d-wave pairing interaction confined to the nearest-neighbor Cu $d_{x^2-y^2}$ orbitals. The resulting anomalous matrix elements of the Greens function allow us to monitor how pairing is then induced not only within the cuprate bilayer but also within and across other layers and sites. The symmetry properties of the various anomalous matrix elements and the related selection rules are delineated.
We demonstrate that many features ascribed to strong correlation effects in various spectroscopies of the cuprates are captured by a calculation of the self-energy incorporating effects of spin and charge fluctuations. The self energy is calculated o
ver the full doping range from half filling to the overdoped system. In the normal state, the spectral function reveals four subbands: two widely split incoherent bands representing the remnant of the two Hubbard bands, and two additional coherent, spin- and charge-dressed in-gap bands split by a spin-density wave, which collapses in the overdoped regime. The resulting coherent subbands closely resemble our earlier mean-field results. Here we present an overview of the combined results of our mean-field calculations and the newer extensions into the intermediate coupling regime.
We have computed alpha^2Fs for the hole-doped cuprates within the framework of the one-band Hubbard model, where the full magnetic response of the system is treated properly. The d-wave pairing weight alpha^2F_d is found to contain not only a low ene
rgy peak due to excitations near (pi,pi) expected from neutron scattering data, but to also display substantial spectral weight at higher energies due to contributions from other parts of the Brillouin zone as well as pairbreaking ferromagnetic excitations at low energies. The resulting solutions of the Eliashberg equations yield transition temperatures and gaps comparable to the experimentally observed values, suggesting that magnetic excitations of both high and low energies play an important role in providing the pairing glue in the cuprates.
We have investigated the dispersion renormalization $Z_{disp}$ in La$_{2-x}$Sr$_x$CuO$_4$ (LSCO) over the wide doping range of $x=0.03-0.30$, for binding energies extending to several hundred meVs. Strong correlation effects conspire in such a way th
at the system exhibits an LDA-like dispersion which essentially `undresses ($Z_{disp}to 1$) as the Mott insulator is approached. Our finding that the Mott insulator contains `nascent or `preformed metallic states with a vanishing spectral weight offers a challenge to existing theoretical scenarios for cuprates.
The ladder compound Sr$_{14}$Cu$_{24}$O$_{41}$ is of interest both as a quasi-one-dimensional analog of the superconducting cuprates and as a superconductor in its own right when Sr is substituted by Ca. In order to model resonant inelastic x-ray sca
ttering (RIXS) spectra for this compound, we investigate the simpler SrCu$_{2}$O$_{3}$ system in which the crystal structure contains very similar ladder planes. We approximate the LDA dispersion of SrCu$_{2}$O$_{3}$ by a Cu only two-band tight-binding model. Strong correlation effects are incorporated by assuming an anti-ferromagnetic ground state. The available angle-resolved photoemission (ARPES) and RIXS data on the ladder compound are found to be in reasonable accord with our theoretical predictions.
