Jahn-Teller effect and Electron correlation in manganites

Jahn-Teller (JT) effect both in the absence and presence of the strong Coulomb correlation is studied theoretically focusing on the reduction $\Delta K$ of the kinetic energy gain which is directly related to the spin wave stiffness. Without the Coulomb interaction, the perturbative analysis gives $\Delta K / (g^2/M\Omega^2) \cong 0.05-0.13$ depending on the electron number [$g$: electron-phonon(el-ph) coupling constant, $M$: mass of the oxygen atom, $\Omega$: frequency of the phonon]. Although there occurs many channels of the JT el-ph interaction in the multiband system, the final results of $\Delta K$ roughly scales with the density of states at the Fermi energy. In the limit of strong electron correlation, the magnitude of the orbital polarization saturate and the relevant degrees of freedom are the direction (phase) of it. An effective action is derived for the phase variable including the effect of the JT interaction. In this limit, JT interaction is {\it{enhanced}} compared with the non-interacting case, and $\Delta K$ is given by the lattice relaxation energy $E_{L}$ for the localized electrons, although the electrons remains itinerant. Discussion on experiments are given based on these theoretical results.Comment: 24 pages, 7 figure

Complex orbital state in manganites

The $e_g$-orbital states with complex coefficients of the linear combination of $x^2-y^2$ and $3z^2-r^2$ are studied for the ferromagnetic state in doped manganites. Especially the focus is put on the competition among uniform complex, staggered complex, and real orbital states. As the hole-doping $x$ increases, the real, the canted complex, and the staggered complex orbital states appears successively. Uniform complex state analoguous to Nagaoka ferromagnet does not appear. These complex states can be expressed as a resonating state among the planer orbitals as the orbital liquid, accompanied by no Jahn-Teller distortion.Comment: 14 pages, 6 figure

Magnetic and orbital order in overdoped bilayer manganites

The magnetic and orbital orders for the bilayer manganites in the doping region $0.5 < x <1.0$ have been investigated from a model that incorporates the two $e_g$ orbitals at each Mn site, the inter-orbital Coulomb interaction and lattice distortions. The usual double exchange operates via the $e_g$ orbitals. It is shown that such a model reproduces much of the phase diagram recently obtained for the bilayer systems in this range of doping. The C-type phase with ($\pi,0,\pi$) spin order seen by Ling et al. appears as a natural consequence of the layered geometry and is stabilised by the static distortions of the system. The orbital order is shown to drive the magnetic order while the anisotropic hopping across the $e_g$ orbitals, layered nature of the underlying structure and associated static distortions largely determine the orbital arrangements.Comment: 8 pages, 5 figure

Diamond -> beta-tin phase transition in Si within diffusion quantum Monte Carlo

We have studied the diamond -> beta-tin phase transition in Si using diffusion quantum Monte Carlo (DMC) methods. Slater-Jastrow-backflow trial wave functions give lower DMC energies than Slater-Jastrow ones, and backflow slightly favors the beta-tin phase with respect to the diamond phase. We have investigated the changes in the equation of state that result from the use of different pseudopotentials, the inclusion of either zero-point motion or finite-temperature vibrations, and the application of corrections for finite-size effects. Our tests indicate that the choice of pseudopotential can significantly affect the equation of state. Using a Dirac-Fock pseudopotential leads to an overestimation of the transition pressure but an empirical pseudopotential designed for use in correlated calculations gives a transition pressure in quite good agreement with experiment.Comment: 2 figure

Charge order and phase segregation in overdoped bilayer manganites

There have been recent reports of charge ordering around $x=0.5$ in the bilayer manganites. At $x=0.5$, there appears to be a coexistence region of layered A-type antiferromagnetc and charge order. There are also reports of orbital order in this region without any Jahn-Teller effect. Based on physical grounds, this region is investigated from a model that incorporates the two $e_g$ orbitals at each Mn site and a near-neighbour Coulomb repulsion. It is shown that there indeed is both charge and orbital order close to the half-doped region coincident with a layered magnetic structure. Although the orbital order is known to drive the magnetic order, the layered magnetic structure is also favoured in this system by the lack of coherent transport across the planes and the reduced dimensionality of the lattice. The anisotropic hopping across the $e_g$ orbitals and the underlying layered structure largely determine the orbital arrangements in this region, while the charge order is primarily due to the long range interactions.Comment: 6 pages, 6 figure

Spin and orbital ordering in double-layered manganites

We study theoretically the phase diagram of the double-layered perovskite manganites taking into account the orbital degeneracy, the strong Coulombic repulsion, and the coupling with the lattice deformation. Observed spin structural changes as the increased doping are explained in terms of the orbital ordering and the bond-length dependence of the hopping integral along $c$-axis. Temperature dependence of the neutron diffraction peak corresponding to the canting structure is also explained. Comparison with the 3D cubic system is made.Comment: 7 figure

Magnetic Phases of Electron-Doped Manganites

We study the anisotropic magnetic structures exhibited by electron-doped manganites using a model which incorporates the double-exchange between orbital ly degenerate $e_{g}$ electrons and the super-exchange between $t_{2g}$ electrons with realistic values of the Hund's coupling($J_H$), the super-exchange coupling($J_{AF}$), and the bandwidth($W$). We look at the relative stabilities of the G, C and A type antiferromagnetic ph ases. In particular we find that the G-phase is stable for low electron doping as seen in experiments. We find good agreement with the experimentally observed magnetic phase diagrams of electron-doped manganites ($x > 0.5$) such as Nd$_{1-x}$Sr$_{x}$MnO$_{3}$, Pr$_{1-x}$Sr$_{x}$MnO$_{3}$, and Sm$_{1-x}$Ca$_{x}$MnO$_{3}$. We can also explain the experimentally observed orbital structures of the C a nd A phases. We also extend our calculation for electron-doped bilayer manganites of the form R$_{2-2x}$A$_{1+2x}$Mn$_2$O$_7$ and predict that the C-phase will be absent in t hese systems due to their reduced dimensionality.Comment: 7 .ps files included. To appear in Phys. Rev. B (Feb 2001

Phase diagram of a generalized Hubbard model applied to orbital order in manganites

The magnetic phase diagram of a two-dimensional generalized Hubbard model proposed for manganites is studied within Hartree-Fock approximation. In this model the hopping matrix includes anisotropic diagonal hopping matrix elements as well as off-diagonal elements. The antiferromagnetic (AF), ferromagnetic (F), canted (C) and paramagnetic (P) states are included in the analysis as possible phases. It is found that away from half-filling only the canted and F states may exist and AF and P states which are possible for the usual Hubbard model do not appear. This is because the F order has already developed for on-site repulsion U=0 due to the hopping matrix of the generalized model. When applied for manganites the orbital degree is described by a pseudospin. Thus our ``magnetic'' phase diagram obtained physically describes how orbital order changes with $U$ and with doping for manganites. Part of our results are consistent with other numerical calculations and some experiments.Comment: 5 eps figures; a note added, to appear in Phys. Rev.