arXiv subjects
Publications and source records attributed to Andrzej M. Oles.
We consider a multiband charge transfer model for a single spin ladder describing the holes in Sr$_{14-x}$Ca$_x$Cu$_{24}$O$_{41}$. Using Hartree-Fock approximation we show how the charge density wave, with its periodicity dependent on doping as recently observed in the experiment, can be stabilized by purely electronic many-body interactions.
Using a spin-rotation invariant version of the slave-boson approach we investigate the relative stability and band structure of various incommensurate phases in the cuprates. Our findings obtained in the Hubbard model with next-nearest neighbor hopping $-t'/t\simeq 0.15$, as appropriate for the La$_{2-x}$Sr$_x$CuO$_4$ family, support the formation of diagonal (vertical) stripe phases in the doping regime $x=1/16$ ($x=1/8$), respectively. In contrast, based on the fact that a larger value $-t'/t=0.3$ expected for YBa$_2$Cu$_3$O$_{6+δ}$ triggers a crossover to the diagonal (1,1) spiral phase at increasing doping, we argue that it might explain why the static charge order has been detected in YBa$_2$Cu$_3$O$_{6+δ}$ only in the highly underdoped regime.
Using the mean field theory in the slave-boson approach we analyzed the electron correlation effects in the stripe phases. One finds that a finite next-nearest neighbor hopping $t'$ plays an important role in the low doping regime, where it controls the crossover from the filled diagonal to half-filled vertical/horizontal stripes at doping $ x\simeq 1/16$.
We analyze the role of orbital degeneracy in possible magnetic and orbital instabilities by solving exactly a two-site molecule with two orbitals of either $e_g$ or $t_{2g}$ symmetry at quarter-filling. As a generic feature of both models one finds that the spin and orbital correlations have opposite signs in the low temperature regime when the orbitals are degenerate, in agreement with the Goodenough-Kanamori rules. While Hund's exchange coupling $J_H$ induces ferromagnetic spin correlations in both models, it is more efficient for $t_{2g}$ orbitals where the orbital quantum number is conserved along the hopping processes. We show that the ground state and finite temperature properties may change even qualitatively with increasing Coulomb interaction when the crystal field splitting of the two orbitals is finite, and the Goodenough-Kanamori rules may not be followed.
We establish the qualitative behavior of the incommensurability $ε$, optimal domain wall filling $ν$ and chemical potential $μ$ for increasing doping by a systematic slave-boson study of an array of vertical stripes separated by up to $d=11$ lattice constants. Our findings obtained in the Hubbard model with the next-nearest neighbor hopping $t'=-0.15t$ agree qualitatively with the experimental data for the cuprates in the doping regime $x\lesssim 1/8$. It is found that $t'$ modifies the optimal filling $ν$ and triggers the crossover to the diagonal (1,1) spiral phase at increasing doping, stabilized already at $x\simeq 0.09$ for $t'=-0.3t$.
Using a rotationally invariant version of the slave-boson approach in spin space we analyze the stability of stripe phases with large unit cells in the two-dimensional Hubbard model. This approach allows one to treat strong electron correlations in the stripe phases relevant in the low doping regime, and gives results representative of the thermodynamic limit. Thereby we resolve the longstanding controversy concerning the role played by the kinetic energy in stripe phases. While the transverse hopping across the domain walls yields the largest kinetic energy gain in the case of the insulating stripes with one hole per site, the holes propagating along the domain walls stabilize the metallic vertical stripes with one hole per two sites, as observed in the cuprates. We also show that a finite next-nearest neighbor hopping $t'$ can tip the energy balance between the filled diagonal and half-filled vertical stripes, which might explain a change in the spatial orientation of stripes observed in the high $T_c$ cuprates at the doping $x\simeq 1/16$.
We point out that large composite spin-orbital fluctuations in Mott insulators with $t_{2g}$ orbital degeneracy are a manifestation of quantum entanglement of spin and orbital variables. This results in a dynamical nature of the spin superexchange interactions, which fluctuate over positive and negative values, and leads to an apparent violation of the Goodenough-Kanamori rules. [{\it Published in Phys. Rev. Lett. {\bf 96}, 147205 (2006).}]
We investigate the role of the double exchange mechanism for stability of the metallic C-type antiferromagnetic (C-AF) phase, which was observed experimentally in hole doped La$_{1-x}$Sr$_x$VO$_3$. The double exchange model treats localized electrons in xy orbitals as classical S=1/2 spins, which interact by Hund's exchange $J_H$ with yz/zx electrons in partly filled $t_{2g}$ orbitals. Including strong on-site Coulomb repulsion $U$ between $t_{2g}$ electrons, and using slave boson method we demonstrate that C-AF and metallic phase can be stabilized due to the specific features of the hopping in degenerate and partly filled $t_{2g}$ orbitals.
We investigate the electron density distribution and the stability of stripe phases in the realistic two-band model with hopping elements between e_g orbitals at Ni sites on the square lattice, and compare these results with those obtained for the doubly degenerate Hubbard model with two equivalent orbitals and diagonal hopping. For both models we determine the stability regions of filled and half-filled stripe phases for increasing hole doping x=2-n in the range of x<0.4, using Hartree-Fock approximation for large clusters. In the parameter range relevant to the nickelates, we obtain the most stable diagonal stripe structures with filling of nearly one hole per atom, as observed experimentally. In contrast, for the doubly degenerate Hubbard model the most stable stripes are somewhat reminiscent of the cuprates, with half-filled atoms at the domain wall sites. This difference elucidates the crucial role of the off-diagonal e_g hopping terms for the stripe formation in La_2-xSr_xNiO_4. The influence of crystal field is discussed as well.
The temperature dependence and anisotropy of optical spectral weights associated with different multiplet transitions is determined by the spin and orbital correlations. To provide a systematic basis to exploit this close relationship between magnetism and optical spectra, we present and analyze the spin-orbital superexchange models for a series of representative orbital-degenerate transition metal oxides with different multiplet structure. For each case we derive the magnetic exchange constants, which determine the spin wave dispersions, as well as the partial optical sum rules. The magnetic and optical properties of early transition metal oxides with degenerate $t_{2g}$ orbitals (titanates and vanadates with perovskite structure) are shown to depend only on two parameters, viz. the superexchange energy $J$ and the ratio $η$ of Hund's exchange to the intraorbital Coulomb interaction, and on the actual orbital state. In $e_g$ systems important corrections follow from charge transfer excitations, and we show that KCuF$_3$ can be classified as a charge transfer insulator, while LaMnO$_3$ is a Mott insulator with moderate charge transfer contributions. In some cases orbital fluctuations are quenched and decoupling of spin and orbital degrees of freedom with static orbital order gives satisfactory results for the optical weights. On the example of cubic vanadates we describe a case where the full quantum spin-orbital physics must be considered. Thus information on optical excitations, their energies, temperature dependence and anisotropy, combined with the results of magnetic neutron scattering experiments, provides an important consistency test of the spin-orbital models, and indicates whether orbital and/or spin fluctuations are important in a given compound.
Based on the mean-field method applied either to the extended single-band Hubbard model or to the single-band Peierls-Hubbard Hamiltonian we study the stability of both site-centered and bond-centered charge domain walls. The difference in energy between these phases is found to be small. Therefore, moderate perturbations to the pure Hubbard model, such as next nearest hopping, lattice anisotropy, or coupling to the lattice, induce phase transitions, shown in the corresponding phase diagrams. In addition, we determine for stable phases charge and magnetization densities, double occupancy, kinetic and magnetic energies, and investigate the role of a finite electron-lattice coupling. We also review experimental signatures of stripes in the superconducting copper oxides.
We consider the consequences for circulating-current states of a cyclic, four-spin, ``ring-exchange'' interaction of the type shown recently to be significant in cuprate systems. The real-space Hartree-Fock approach is used to establish the existence of charge-current and spin-current phases in a generalized Hubbard model for the CuO_2 planes in cuprates. We compare the results of the Hartree-Fock approximation with the correlated states renormalized by Gutzwiller projection factors which allows us to gauge the qualitative effects of projection to no double site occupancy. We find that charge flux states may be competitive in cuprates, whereas spin flux states are suppressed in the strongly correlated regime. We then include the ring-exchange interaction and demonstrate its effect on current-carrying states both at and away from half-filling.
Introducing partial sum rules for the optical multiplet transitions, we outline a unified approach to magnetic and optical properties of strongly correlated transition metal oxides. On the example of LaVO$_3$ we demonstrate how the temperature and polarization dependences of different components of the optical multiplet are determined by the underlying spin and orbital correlations dictated by the low-energy superexchange Hamiltonian. Thereby the optical data provides deep insight into the complex spin-orbital physics and the role played by orbital fluctuations.
We use exact diagonalization combined with mean-field theory to investigate the phase diagram of the spin-orbital model for cubic vanadates. The spin-orbit coupling competes with Hund's exchange and triggers a novel phase, with the ordering of $t_{2g}$ orbital magnetic moments stabilized by the tilting of VO$_6$ octahedra. It explains qualitatively spin canting and reduction of magnetization observed in YVO$_3$. At finite temperature an orbital Peierls instability in the $C$-type antiferromagnetic phase induces modulation of magnetic exchange constants even in absence of lattice distortions. The calculated spin structure factor shows a magnon splitting due to the orbital Peierls dimerization.
We use the temperature of the structural phase transition to determine the Jahn-Teller (JT) coupling constant in the model derived for LaMnO$_3$ which includes both the superexchange between S=2 spins and the JT effect. We also investigate the dependence of the exchange constants on the value of the on-site Coulomb element $U$, and on the orbital ordering.
We investigate the stability of the charge exchange (CE) phase within a microscopic model which describes a single plane as in La$_{0.5}$Sr$_{1.5}$MnO$_4$. The model includes Coulomb interactions (on-site and intersite), the Jahn-Teller term and the superexchange interactions due to $e_g$ and $t_{2g}$ electrons. By investigating the phase diagram at T=0 in mean-field approximation we conclude that the superexchange interactions can stabilize the CE phase, but only if they are stronger than estimated from spectroscopy.
We summarize some characteristic features of the frustrated magnetic interactions in spin-orbital models adequate for cubic transition metal oxides with orbital degeneracy. A generic tendency towards dimerization, found already in the degenerate Hubbard model, is confirmed for $t_{2g}$ but not for $e_g$ systems. In the $t_{2g}$ case the quantum orbital fluctuations are more pronounced and contribute to a stronger competition between different magnetic and orbital states. Therefore the orbital liquid states exist in some undoped $t_{2g}$ systems, while in the manganites such states can be triggered only by doping.
We have analyzed the coexisting charge and orbital ordering in half-doped manganites using a model which includes Coulomb and Jahn-Teller orbital polarization interactions. Most surprisingly, the gap in the optical conductivity is reduced by both on-site and intersite Coulomb interactions, but increases and explains the experimental results when the Jahn-Teller terms with orbital polarization are considered. The origin of this behavior is explained within a molecular model which arises in the limit of extreme topological frustration, when single electrons are confined to molecular units consisting of three orbitals.