Comparative study of the electronic structures of Fe3O4 and Fe2SiO4

The electronic properties of two spinels Fe$_3$O$_4$ and Fe$_2$SiO$_4$ are studied by the density functional theory. The local Coulomb repulsion $U$ and the Hund's exchange $J$ between the $3d$ electrons on iron are included. For $U=0$, both spinels are half-metals, with the minority $t_{2g}$ states at the Fermi level. Magnetite remains a metal in a cubic phase even at large values of $U$. The metal-insulator transition is induced by the $X_3$ phonon, which lowers the total energy and stabilizes the charge-orbital ordering. Fe$_2$SiO$_4$ transforms to a Mott insulating state for $U>2$ eV with a gap $\Delta_g\sim U$. The antiferromagnetic interactions induce the tetragonal distortion, which releases the geometrical frustration and stabilizes the long-range order. The differences of electronic structures in the high-symmetry cubic phases and the distorted low-symmetry phases of both spinels are discussed.Comment: 6 pages, 6 figure

{\it Ab initio} calculations of magnetic structure and lattice dynamics of Fe/Pt multilayers

The magnetization distribution, its energetic characterization by the interlayer coupling constants and lattice dynamics of (001)-oriented Fe/Pt multilayers are investigated using density functional theory combined with the direct method to determine phonon frequencies. It is found that ferromagnetic order between consecutive Fe layers is favoured, with the enhanced magnetic moments at the interface. The bilinear and biquadratic coupling coefficients between Fe layers are shown to saturate fast with increasing thickness of nonmagnetic Pt layers which separate them. The phonon calculations demonstrate a rather strong dependence of partial iron phonon densities of states on the actual position of Fe monolayer in the multilayer structure.Comment: 7 pages, 8 figure

Orbital liquid in ferromagnetic manganites: The orbital Hubbard model for ege_g electrons

We have analyzed the symmetry properties and the ground state of an orbital Hubbard model with two orbital flavors, describing a partly filled spin-polarized $e_g$ band on a cubic lattice, as in ferromagnetic manganites. We demonstrate that the off-diagonal hopping responsible for transitions between $x^2-y^2$ and $3z^2-r^2$ orbitals, and the absence of SU(2) invariance in orbital space, have important implications. One finds that superexchange contributes in all orbital ordered states, the Nagaoka theorem does not apply, and the kinetic energy is much enhanced as compared with the spin case. Therefore, orbital ordered states are harder to stabilize in the Hartree-Fock approximation (HFA), and the onset of a uniform ferro-orbital polarization and antiferro-orbital instability are similar to each other, unlike in spin case. Next we formulate a cubic (gauge) invariant slave boson approach using the orbitals with complex coefficients. In the mean-field approximation it leads to the renormalization of the kinetic energy, and provides a reliable estimate for the ground state energy of the disordered state. Using this approach one finds that the HFA fails qualitatively in the regime of large Coulomb repulsion $U\to\infty$ -- the orbital order is unstable, and instead a strongly correlated orbital liquid with disordered orbitals is realized at any electron filling.Comment: 25 pages, 9 figure

Orbital degeneracy as a source of frustration in LiNiO2_2

Motivated by the absence of cooperative Jahn-Teller effect and of magnetic ordering in LiNiO$_2$, a layered oxide with triangular planes, we study a general spin-orbital model on the triangular lattice. A mean-field approach reveals the presence of several singlet phases between the SU(4) symmetric point and a ferromagnetic phase, a conclusion supported by exact diagonalizations of finite clusters. We argue that one of the phases, characterized by a large number of low-lying singlets associated to dimer coverings of the triangular lattice, could explain the properties of LiNiO$_2$, while a ferro-orbital phase that lies nearby in parameter space leads to a new prediction for the magnetic properties of NaNiO$_2$.Comment: 18 pages, 17 figure

Second Josephson excitations beyond mean field as a toy model for thermal pressure: exact quantum dynamics and the quantum phase model

A simple four-mode Bose-Hubbard model with intrinsic time scale separation can be considered as a paradigm for mesoscopic quantum systems in thermal contact. In our previous work we showed that in addition to coherent particle exchange, a novel slow collective excitation can be identified by a series of Holstein-Primakoff transformations. This resonant energy exchange mode is not predicted by linear Bogoliubov theory, and its frequency is sensitive to interactions among Bogoliubov quasi-particles; it may be referred to as a second Josephson oscillation, in analogy to the second sound mode of liquid Helium II. In this paper we will explore this system beyond the Gross-Pitaevskii mean field regime. We directly compare the classical mean field dynamics to the exact full quantum many-particle dynamics and show good agreement over a large range of the system parameters. The second Josephson frequency becomes imaginary for stronger interactions, however, indicating dynamical instability of the symmetric state. By means of a generalized quantum phase model for the full four-mode system, we then show that, in this regime, high-energy Bogoliubov quasiparticles tend to accumulate in one pair of sites, while the actual particles preferentially occupy the opposite pair. We interpret this as a simple model for thermal pressure

Long-range disassortative correlations in generic random trees

We explicitly calculate the distance dependent correlation functions in a maximal entropy ensemble of random trees. We show that correlations remain disassortative at all distances and vanish only as a second inverse power of the distance. We discuss in detail the example of scale-free trees where the diverging second moment of the degree distribution leads to some interesting phenomena.Comment: Revised according to referee comments; 7 pages and 7 figures

Spin-Orbital Entanglement and Violation of the Goodenough-Kanamori Rules

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).}]Comment: 4 pages, 2 figure

Compass-Heisenberg Model on the Square Lattice : Spin Order and Excitations

We explore the physics of the anisotropic compass model under the influence of perturbing Heisenberg interactions and present the phase diagram with multiple quantum phase transitions. The macroscopic ground state degeneracy of the compass model is lifted in the thermodynamic limit already by infinitesimal Heisenberg coupling, which selects different ground states with Z_2 symmetry depending on the sign and size of the coupling constants --- then low energy excitations are spin waves, while the compass states reflecting columnar order are separated from them by a macroscopic gap. Nevertheless, nanoscale structures relevant for quantum computation purposes may be tuned such that the compass states are the lowest energy excitations, thereby avoiding decoherence, if a size criterion derived by us is fulfilled.Comment: 6 pages, 5 figure

Magnetic phases near the Van Hove singularity in s- and d-band Hubbard model

We investigate the magnetic instabilities of the nondegenerate (s-band) and a degenerate (d-band) Hubbard model in two dimensions using many-body effects due to the particle-particle diagrams and Hund's rule local correlations. The density of states and the position of Van Hove singularity change depending on the value of next-nearest neighbor hopping t'. The Stoner parameter is strongly reduced in the s-band case, and ferromagnetism survives only if electron density is small, and the band is almost flat at small momenta due to next-nearest neighbor hopping. In contrast, for the d-band case the reduction of the Stoner parameter which follows from particle-particle correlations is much smaller and ferromagnetism survives to a large extent. Inclusion of local spin-spin correlations has a limited destabilizing effect on the magnetic states.Comment: 8 pages, 7 figure

Fingerprints of spin-orbital physics in cubic Mott insulators: Magnetic exchange interactions and optical spectral weights

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 $\eta$ 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.Comment: 34 pages, 16 figure