Spontaneous symmetry breaking in a generalized orbital compass model

We introduce a generalized two-dimensional orbital compass model, which interpolates continuously from the classical Ising model to the orbital compass model with frustrated quantum interactions, and investigate it using the multiscale entanglement renormalization ansatz (MERA). The results demonstrate that increasing frustration of exchange interactions triggers a second order quantum phase transition to a degenerate symmetry broken state which minimizes one of the interactions in the orbital compass model. Using boson expansion within the spin-wave theory we unravel the physical mechanism of the symmetry breaking transition as promoted by weak quantum fluctuations and explain why this transition occurs only surprisingly close to the maximally frustrated interactions of the orbital compass model. The spin waves remain gapful at the critical point, and both the boson expansion and MERA do not find any algebraically decaying spin-spin correlations in the critical ground state.Comment: 9 pages, 6 figures, improved presentation, version to appear in Phys. Rev.

On the Neglect of Local Coulomb Interaction on Oxygens in Perovskites Described by the Multi-band d−pd-p Model

On the example of TiO$_4$ layer (such as realized in Sr$_2$TiO$_4$) we study electronic structure of multi-band $d-p$ models describing transition metal perovskites. In agreement with the experiment, the studied system is predicted to be a robust nonmagnetic insulator. A realistic treatment of electronic structure requires one to introduce non-zero Coulomb local interactions at $2p$ oxygen orbitals. However, up till now majority of papers based upon multi-band models made an approximation of neglecting such interactions. We show that this simplification does not lead to serious problems in predictions of the electronic structure provided the Coulomb interactions at titanium ions and charge transfer gap are suitably renormalized (so they become entirely different with respect to the true microscopic $d-p$ model parameters).Comment: 1 figure, Physics of Magnetism 2017, Pozna\'n, June 201

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

Compass model on a ladder and square clusters

We obtained exact heat capacities of the quantum compass model on the square L x L clusters with L=2,3,4,5 using Kernel Polynomial Method and compare them with heat capacity of a large compass ladder. Intersite correlations found in the ground state for these systems demonstrate that the quantum compass model differs from its classical version.Comment: 4 pages, 2 figures, submitted to J. Phys. Conf. Serie

Magnetic properties of nanoscale compass-Heisenberg planar clusters

We study a model of spins 1/2 on a square lattice, generalizing the quantum compass model via the addition of perturbing Heisenberg interactions between nearest neighbors, and investigate its phase diagram and magnetic excitations. This model has motivations both from the field of strongly correlated systems with orbital degeneracy and from that of solid-state based devices proposed for quantum computing. We find that the high degeneracy of ground states of the compass model is fragile and changes into twofold degenerate ground states for any finite amplitude of Heisenberg coupling. By computing the spin structure factors of finite clusters with Lanczos diagonalization, we evidence a rich variety of phases characterized by Z2 symmetry, that are either ferromagnetic, C-type antiferromagnetic, or of Neel type, and analyze the effects of quantum fluctuations on phase boundaries. In the ordered phases the anisotropy of compass interactions leads to a finite excitation gap to spin waves. We show that for small nanoscale clusters with large anisotropy gap the lowest excitations are column-flip excitations that emerge due to Heisenberg perturbations from the manifold of degenerate ground states of the compass model. We derive an effective one-dimensional XYZ model which faithfully reproduces the exact structure of these excited states and elucidates their microscopic origin. The low energy column-flip or compass-type excitations are robust against decoherence processes and are therefore well designed for storing information in quantum computing. We also point out that the dipolar interactions between nitrogen-vacancy centers forming a rectangular lattice in a diamond matrix may permit a solid-state realization of the anisotropic compass-Heisenberg model.Comment: 24 pages, 18 figure

Charge density wave in the spin ladder of Sr14−x_{14-x}Cax_xCu24_{24}O41_{41}

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.Comment: 4 pages, 2 figures, accepted for publication in Physica C as the proceedings of the M2S-HTSC VIII Conference, Dresden 200

Valence Bond Crystal and possible orbital pinball liquid in a t2g model

We study a model for orbitally degenerate Mott insulators, where localized electrons possess t_2g degrees of freedom coupled by several, competing, exchange mechanisms. We provide evidence for two distinct strongly fluctuating regimes, depending on whether superexchange or direct exchange mechanism predominates. In the superexchange-dominated regime, the ground state is dimerized, with nearest neighbor orbital singlets covering the lattice. By deriving an effective quantum dimer model and analyzing it numerically, we characterize this dimerized phase as a valence bond crystal stabilized by singlet resonances within a large unit cell. In the opposite regime, with predominant direct exchange, the combined analysis of the original model and another effective model adapted to the local constraints, shows that subleading perturbations select a highly resonating ground state, with coexisting diagonal and off-diagonal long-range orbital orders.Comment: 14 pages, 13 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

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

{\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