Theoretical prediction of Jahn-Teller distortions and orbital ordering in Cs2CuCl2Br2

With the use of the density function calculations we show that the actual crystal structure of Cs$_2$CuCl$_2$Br$_2$ should contain elongated in the $ab-$plane CuCl$_4$Br$_2$ octahedra, in contrast to the experimentally observed compression in $c-$direction. We also predict that the spins on Cu$^{2+}$ ions should be ferromagnetically ordered in $ab-$plane, while the exchange interaction along $c-$direction is small and its sign is uncertain.Comment: 4 pages, 3 figure

Jahn-Teller distortions and phase separation in doped manganites

A "minimal model" of the Kondo-lattice type is used to describe a competition between the localization and metallicity in doped manganites and related magnetic oxides with Jahn-Teller ions. It is shown that the number of itinerant charge carriers can be significantly lower than that implied by the doping level x. A strong tendency to the phase separation is demonstrated for a wide range of intermediate doping concentrations vanishing at low and high doping. The phase diagram of the model in the x-T plane is constructed. At low temperatures, the system is in a state with a long-range magnetic order: antiferromagnetic (AF), ferromagnetic (FM), or AF-FM phase separated (PS) state. At high temperatures, there can exist two types of the paramagnetic (PM) state with zero and nonzero density of the itinerant electrons. In the intermediate temperature range, the phase diagram includes different kinds of the PS states: AF-FM, FM-PM, and PM with different content of itinerant electrons. The applied magnetic field changes the phase diagram favoring the FM ordering. It is shown that the variation of temperature or magnetic field can induce the metal-insulator transition in a certain range of doping levels.Comment: 14 pages, 7 figures, submitted to Phys. Rev. B.; v.2 contains the changes introduced according to comments of the PRB Referees; in v. 3, some misprints are correcte

Current-driven orbital order-disorder transition in LaMnO3

We report significant influence of electric current on the orbital order-disorder transition in LaMnO3. The transition temperature T_OO, thermal hysteresis in the resistivity (rho) versus temperature (T) plot around T_OO, and latent heat L associated with the transition decrease with the increase in current density. Eventually, at a critical current density, L reaches zero. The transition zone, on the other hand, broadens with the increase in current density. The states at ordered, disordered, and transition zone are all found to be stable within the time window from ~10^-3 to ~10^4 seconds.Comment: 7 pages including 5 figures; resolution of Fig.1 is better here than the published versio

Orbital Ordering and Spin-Ladder Formation in La2RuO5

The semiconductor-semiconductor transition of La2RuO5 is studied by means of augmented spherical wave (ASW) electronic structure calculations as based on density functional theory and the local density approximation. This transition has lately been reported to lead to orbital ordering and a quenching of the local spin magnetic moment. Our results hint towards an orbital ordering scenario which, markedly different from the previously proposed scheme, preserves the local S = 1 moment at the Ru sites in the low-temperature phase. The unusual magnetic behaviour is interpreted by the formation of spin-ladders, which result from the structural changes occurring at the transition and are characterized by antiferromagnetic coupling along the rungs.Comment: 5 pages, 4 figures, for more information see http://www.physik.uni-augsburg.de/~eyert

Dilution Effects in Two-dimensional Quantum Orbital System

We study dilution effects in a Mott insulating state with quantum orbital degree of freedom, termed the two-dimensional orbital compass model. This is a quantum and two-dimensional version of the orbital model where the interactions along different bond directions cause frustration between different orbital configurations. A long-range correlation of a kind of orbital at each row or column, termed the directional order, is studied by means of the quantum Monte-Carlo method. It is shown that decrease of the ordering temperature due to dilution is much stronger than that in spin models. Quantum effect enhances the effective dimensionality in the system and makes the directional order robust against dilution. We discuss an essential mechanism of the dilute orbital systems.Comment: 5pages, 4 figure

First order phase transition in the anisotropic quantum orbital compass model

We investigate the anisotropic quantum orbital compass model on an infinite square lattice by means of the infinite projected entangled-pair state algorithm. For varying values of the $J_x$ and $J_z$ coupling constants of the model, we approximate the ground state and evaluate quantities such as its expected energy and local order parameters. We also compute adiabatic time evolutions of the ground state, and show that several ground states with different local properties coexist at $J_x = J_z$. All our calculations are fully consistent with a first order quantum phase transition at this point, thus corroborating previous numerical evidence. Our results also suggest that tensor network algorithms are particularly fitted to characterize first order quantum phase transitions.Comment: 4 pages, 3 figures, major revision with new result

Clear Experimental Signature of Charge-Orbital density wave in Nd1−x_{1-x}Ca1+x_{1+x}MnO4_{4}

Single Crystals of Nd$_{1-x}$Ca$_{1+x}$MnO$_{4}$ have been prepared by the travelling floating-zone method, and possible evidence of a charge -orbital density wave in this material presented earlier [PRB68,092405 (2003)] using High Resolution Electron Microscopy [HRTEM] and Electron Diffraction [ED]. In the current note we present direct evidence of charge-orbital ordering in this material using heat capacity measurements. Our heat capacity measurements indicate a clear transition consistent with prior observation. We find two main transitions, one at temperature $T_{_H}=310-314$ K, and other at $T_{_A}=143$ K. In addition, we may also conclude that there is a strong electron-phonon coupling in this material.Comment: 7 pages, 8 figure

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

Role of local geometry in spin and orbital structure of transition metal compounds

We analyze the role of local geometry in the spin and orbital interaction in transition metal compounds with orbital degeneracy. We stress that the tendency observed for the most studied case (transition metals in O$_6$ octahedra with one common oxygen -- common corner of neighboring octahedra and with $\sim 180^{\circ}$ metal--oxygen--metal bonds), that ferro-orbital ordering renders antiferro-spin coupling, and, {\it vice versa}, antiferro-orbitals give ferro-spin ordering, is not valid in general case, in particular for octahedra with common edge and with $\sim 90^{\circ}$ M--O--M bonds. Special attention is paid to the ``third case'', neighboring octahedra with common face (three common oxygens) -- the case practically not considered until now, although there are many real systems with this geometry. Interestingly enough, the spin--orbital exchange in this case turns out to be to be simpler and more symmetric than in the first two cases. We also consider, which form the effective exchange takes for different geometries in case of strong spin--orbit coupling.Comment: 31 pages, 9 figures, submitted to JET