Theory of Phonon-Assisted Multimagnon Optical Absorption and Bimagnon States in Quantum Antiferromagnets

We calculate the effective charge for multimagnon infrared (IR) absorption assisted by phonons in a perovskite like antiferromagnet and we compute the spectra for two magnon absorption using interacting spin-wave theory. The full set of equations for the interacting two magnon problem is presented in the random phase approximation for arbitrary total momentum of the magnon pair. The spin wave theory results fit very well the primary peak of recent measured bands in the parent insulating compounds of cuprate superconductors. The line shape is explained as being due to the absorption of one phonon plus a new quasiparticle excitation of the Heisenberg Hamiltonian that consists off a long lived virtual bound state of two magnons (bimagnon). The bimagnon states have well defined energy and momentum in a substantial portion of the Brillouin zone. The higher energy bands are explained as one phonon plus higher multimagnon absorption processes. Other possible experiments for observing bimagnons are proposed. In addition we predict the line shape for the spin one system La$_2$NiO$_4$.Comment: Modified version of the paper to be published in PR

Charged excitons in doped extended Hubbard model systems

We show that the charge transfer excitons in a Hubbard model system including nearest neighbor Coulomb interactions effectively attain some charge in doped systems and become visible in photoelectron and inverse photoelectron spectroscopies. This shows that the description of a doped system by an extended Hubbard model differs substantially from that of a simple Hubbard model. Longer range Coulomb interactions cause satellites in the one electron removal and addition spectra and the appearance of spectral weight if the gap of doped systems at energies corresponding to the excitons of the undoped systems. The spectral weight of the satellites is proportional to the doping times the coordination number and therefore is strongly dependent on the dimension.Comment: 10 pages revtex, 5 figures ps figures adde

Bond disproportionation and dynamical charge fluctuations in the perovskite rare earth nickelates

We present a theory describing the local electronic properties of the perovskite rare earth nickelates--materials which have negative charge transfer energies, strong O $2p$ -- Ni $3d$ covalence, and breathing mode lattice distortions at the origin of highly studied metal-insulator and antiferromagnetic ordering transitions. Utilizing a full orbital, full correlation double cluster approach, we find strong charge fluctuations in agreement with a bond disproportionation interpretation. The unique double cluster formulation permits the inclusion of necessary orbital degeneracies and Coulomb interactions to calculate resonant x-ray spectral responses, with which we find excellent agreement with well-established experimental results. This previously absent, crucial link between theory and experiment provides validation of the recently proposed bond disproportionation theory, and provides an analysis methodology for spectroscopic studies of engineered phases of nickelates and other high valence transition metal compounds

Non-Zhang-Rice singlet character of the first ionization state of T-CuO

We argue that tetragonal CuO (T-CuO) has the potential to finally settle long-standing modelling issues for cuprate physics. We compare the one-hole quasiparticle (qp) dispersion of T-CuO to that of cuprates, in the framework of the strongly-correlated ($U_{dd}\rightarrow \infty$) limit of the three-band Emery model. Unlike in CuO$_2$, magnetic frustration in T-CuO breaks the $C_4$ rotational symmetry and leads to strong deviations from the Zhang-Rice singlet picture in parts of the reciprocal space. Our results are consistent with angle-resolved photoemission spectroscopy data but in sharp contradiction to those of a one-band model previously suggested for them. These differences identify T-CuO as an ideal material to test a variety of scenarios proposed for explaining cuprate phenomenology.Comment: 4 pages, 2 figure

The role of the lattice structure in determining the magnon-mediated interactions between charge carriers doped into a magnetically ordered background

We use two recently proposed methods to calculate exactly the spectrum of two spin-${1\over 2}$ charge carriers moving in a ferromagnetic background, at zero temperature, for three types of models. By comparing the low-energy states in both the one-carrier and the two-carrier sectors, we analyze whether complex models with multiple sublattices can be accurately described by simpler Hamiltonians, such as one-band models. We find that while this is possible in the one-particle sector, the magnon-mediated interactions which are key to properly describe the two-carrier states of the complex model are not reproduced by the simpler models. We argue that this is true not just for ferromagnetic, but also for antiferromagnetic backgrounds. Our results question the ability of simple one-band models to accurately describe the low-energy physics of cuprate layers.Comment: 15 pages, 10 figure

t-J model of coupled Cu2_2O5_5 ladders in Sr14−x_{14-x}Cax_xCu24_{24}O41_{41}

Starting from the proper charge transfer model for Cu$_2$O$_5$ coupled ladders in Sr$_{14-x}$Ca$_x$Cu$_{24}$O$_{41}$ we derive the low energy Hamiltonian for this system. It occurs that the widely used ladder t-J model is not sufficient and has to be supplemented by the Coulomb repulsion term between holes in the neighboring ladders. Furthermore, we show how a simple mean-field solution of the derived t-J model may explain the onset of the charge density wave with the odd period in Sr$_{14-x}$Ca$_x$Cu$_{24}$O$_{41}$.Comment: 8 pages, 4 figures, 2 table

Magnetism and superconductivity at LAO/STO-interfaces: the role of Ti 3d interface electrons

Ferromagnetism and superconductivity are in most cases adverse. However, recent experiments reveal that they coexist at interfaces of LaAlO3 and SrTiO3. We analyze the magnetic state within density functional theory and provide evidence that magnetism is not an intrinsic property of the two-dimensional electron liquid at the interface. We demonstrate that the robust ferromagnetic state is induced by the oxygen vacancies in SrTiO3- or in the LaAlO3-layer. This allows for the notion that areas with increased density of oxygen vacancies produce ferromagnetic puddles and account for the previous observation of a superparamagnetic behavior in the superconducting state.Comment: 5 pages, 4 figures, to appear in Physical Review B (Rapid Communications

Electronic structure and transport properties of atomic NiO spinvalves

Ab-initio quantum transport calculations show that short NiO chains suspended in Ni nanocontacts present a very strong spin-polarization of the conductance. The generalized gradient approximation we use here predicts a similiar polarization of the conductance as the one previously computed with non-local exchange, confirming the robustness of the result. Their use as nanoscopic spinvalves is proposed.Comment: 2 pages, 1 figure; accepted in JMMM (Proceedings of ICM'06, Kyoto

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

Non conventional screening of the Coulomb interaction in low dimensional and finite size system

We study the screening of the Coulomb interaction in non polar systems by polarizable atoms. We show that in low dimensions and small finite size systems this screening deviates strongly from that conventionally assumed. In fact in one dimension the short range interaction is strongly screened and the long range interaction is anti-screened thereby strongly reducing the gradient of the Coulomb interaction and therefore the correlation effects. We argue that this effect explains the success of mean field single particle theories for large molecules.Comment: 4 pages, 5 figure