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

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

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

Dimerization versus Orbital Moment Ordering in the Mott insulator YVO3_3

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.Comment: 4 pages, 5 figures, Revte

Influence of anharmonicity on the negative thermal expansion of α−Sn\alpha-Sn

The lattice vibrational properties of $\alpha-Sn$ (gray tin) were investigated experimentally by temperature-dependent x-ray diffraction and theoretically by density functional theory calculations. Similar to the other elements of group IV, $\alpha-Sn$ exhibits a lattice anomaly at low temperatures and negative thermal expansion, with a minimum at $\sim 27K$ and a magnitude three times larger than in Si. The influence of anharmonic effects up to fourth-order potential terms on the phonon dispersion relations, the lattice parameters, and the thermal expansion coefficient have been tested. The performed analysis gives an excellent agreement with experiment when quartic potential terms are included in the theory. We point out that negative thermal expansion in $\alpha-Sn$ is not driven by the anharmonicity of the interatomic potential. This resolves the long-standing puzzle in the thermal behavior of $\alpha-Sn$

One-dimensional orbital fluctuations and the exotic magnetic properties of YVO3_3

Starting from the Mott insulator picture for cubic vanadates, we derive and investigate the model of superexchange interactions between V$^{3+}$ ions, with nearly degenerate $t_{2g}$ orbitals occupied by two electrons each. The superexchange interactions are strongly frustrated and demonstrate a strong interrelation between possible types of magnetic and orbital order. We elucidate the prominent role played by fluctuations of $yz$ and $xz$ orbitals which generate ferromagnetic superexchange interactions even in the absence of Hund's exchange. In this limit we find orbital valence bond state which is replaced either by $C$-type antiferromagnetic order with weak $G$-type orbital order at increasing Hund's exchange, or instead by $G$-type antiferromagnetic order when the lattice distortions stabilize $C$-type orbital order. Both phases are observed in YVO$_3$ and we argue that a dimerized $C$-type antiferromagnetic phase with stronger and weaker FM bonds alternating along the c axis may be stabilized by large spin-orbital entropy at finite temperature. This suggests a scenario which explains the origin of the exotic $C$-AF order observed in YVO$_3$ in the regime of intermediate temperatures and allows one to specify the necessary ingredients of a more complete future theory.Comment: 23 pages, 15 figure

Orbital polarons versus itinerant e_g electrons in doped manganites

We study an effective one-dimensional (1D) orbital t-J model derived for strongly correlated e_g electrons in doped manganites. The ferromagnetic spin order at half filling is supported by orbital superexchange prop. to J which stabilizes orbital order with alternating x^2-y^2 and 3z^2-r^2 orbitals. In a doped system it competes with the kinetic energy prop. to t. When a single hole is doped to a half-filled chain, its motion is hindered and a localized orbital polaron is formed. An increasing doping generates either separated polarons or phase separation into hole-rich and hole-poor regions, and eventually polarizes the orbitals and gives a it metallic phase with occupied 3z^2-r^2 orbitals. This crossover, investigated by exact diagonalization at zero temperature, is demonstrated both by the behavior of correlation functions and by spectral properties, showing that the orbital chain with Ising superexchange is more classical and thus radically different from the 1D spin t-J model. At finite temperature we derive and investigate an effective 1D orbital model using a combination of exact diagonalization with classical Monte-Carlo for spin correlations. A competition between the antiferromagnetic and ferromagnetic spin order was established at half filling, and localized polarons were found for antiferromagnetic interactions at low hole doping. Finally, we clarify that the Jahn-Teller alternating potential stabilizes the orbital order with staggered orbitals, inducing the ferromagnetic spin order and enhancing the localized features in the excitation spectra. Implications of these findings for colossal magnetoresistance manganites are discussed.Comment: 19 pages, 20 figure

Low-Temperature Phase of the Cd2_2Re2_2O7_7 Superconductor: Ab initio Phonon Calculations and Raman Scattering

Using an {\it ab initio} approach, we report a phonon soft mode in the tetragonal structure described by the space group $I4_{1}22$ of the $1$ K $5d$ superconductor Cd$_2$Re$_2$O$_7$. It induces an orthorhombic distortion to a crystal structure described by the space group $F222$ which hosts the superconducting state. This new phase has a lower total energy than the other known crystal structures of Cd$_2$Re$_2$O$_7$. Comprehensive temperature dependent Raman scattering experiments on isotope enriched samples, $^{116}$Cd$_2$Re$_2{^{18}}$O$_7$, not only confirm the already known structural phase transitions but also allow us to identify a new characteristic temperature regime around $\sim 80$ K, below which the Raman spectra undergo remarkable changes with the development of several sharp modes and mode splitting. Together with the results of the \textit{ab initio} phonon calculations we take these observations as strong evidence for another phase transition to a novel low-temperature crystal structure of Cd$_2$Re$_2$O$_7$.Comment: 7 pages, 8 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