Quasiparticle bands in cuprates by quantum chemical methods: towards an ab initio description of strong electron correlations

Realistic electronic-structure calculations for correlated Mott insulators are notoriously hard. Here we present an ab initio multiconfiguration scheme that adequately describes strong correlation effects involving Cu 3d and O 2p electrons in layered cuprates. In particular, the O 2p states giving rise to the Zhang-Rice band are explicitly considered. Renormalization effects due to nonlocal spin interactions are also treated consistently. We show that the dispersion of the lowest band observed in photoemission is reproduced with quantitative accuracy. Additionally, the evolution of the Fermi surface with doping follows directly from our ab initio data. Our results thus open a new avenue for the first-principles investigation of the electronic structure of correlated Mott insulators

Electron Energy Loss Spectroscopy of strongly correlated systems in infinite dimensions

We study the electron-energy loss spectra of strongly correlated electronic systems doped away from half-filling using dynamical mean-field theory ($d=\infty$). The formalism can be used to study the loss spectra in the optical (${\bf q=0}$) limit, where it is simply related to the optical response, and hence can be computed in an approximation-free way in $d=\infty$. We apply the general formalism to the one-band Hubbard model off $n=1$, with inclusion of site-diagonal randomness to simulate effects of doping. The interplay between the coherence induced plasmon feature and the incoherence-induced high energy continuum is explained in terms of the evolution in the local spectral density upon hole doping. Inclusion of static disorder is shown to result in qualitative changes in the low-energy features, in particular, to the overdamping of the plasmon feature, resulting in a completely incoherent response. The calculated EELS lineshapes are compared to experimentally observed EELS spectra for the normal state of the high-$T_{c}$ materials near optimal doping and good qualitative agreement is found.Comment: 5 pages, 3 figures, submitted to J. Phys. - Cond. Mat

Family of exactly solvable models with an ultimative quantum paramagnetic ground state

We present a family of two-dimensional frustrated quantum magnets solely based on pure nearest-neighbor Heisenberg interactions which can be solved quasi-exactly. All lattices are constructed in terms of frustrated quantum cages containing a chiral degree of freedom protected by frustration. The ground states of these models are dubbed ultimate quantum paramagnets and exhibit an extensive entropy at zero temperature. We discuss the unusual and extensively degenerate excitations in such phases. Implications for thermodynamic properties as well as for decoherence free quantum computation are discussed

Theory of Magnetic Fluctuations in Iron Pnictides

Magnetic fluctuations in an unconventional superconductor (U-SC) can distinguish between distinct proposals for the symmetry of the order parameter. Motivated thereby, we undertake a study magnetic fluctuations in Iron pnictides, tracking their evolution from the incoherent normal, pseudogapped metal, to the U-SC state. Within our proposal of extended-s-plus s_{xy} inplane gap with proximity-induced out-of-plane line nodes, (i) we describe the evolution of the spin-lattice relaxation rate, from a non-Korringa form in the normal state, to a power-law form in the U-SC in good agreement with experiment, and (ii) we predict a sharp resonance in the U-SC state along (\pi,\pi), but not along (\pi/2,0), along with modulated c-axis intensity in inelastic neutron scattering work as a specific and testable manifestation of our proposal.Comment: 4 pages, 3 figures - to be submitted to PR