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Register a new userOrbital Rotations induced by Charges of Polarons and Defects in Doped Vanadates
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Peter Horsch
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We explore the competiton of doped holes and defects that leads to the loss of orbital order in vanadate perovskites. In compounds such as La$_{1-{sf x}}$Ca$_{,sf x}$VO$_3$ spin and orbital order result from super-exchange interactions described by an extended three-orbital degenerate Hubbard-Hund model for the vanadium $t_{2g}$ electrons. Long-range Coulomb potentials of charged Ca$^{2+}$ defects and $e$-$e$ interactions control the emergence of defect states inside the Mott gap. The quadrupolar components of the Coulomb fields of doped holes induce anisotropic orbital rotations of degenerate orbitals. These rotations modify the spin-orbital polaron clouds and compete with orbital rotations induced by defects. Both mechanisms lead to a mixing of orbitals, and cause the suppression of the asymmetry of kinetic energy in the $C$-type magnetic phase. We find that the gradual decline of orbital order with doping, a characteristic feature of the vanadates, however, has its origin not predominantly in the charge carriers, but in the off-diagonal couplings of orbital rotations induced by the charges of the doped ions.
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We elucidate the effects of defect disorder and $e$-$e$ interaction on the spectral density of the defect states emerging in the Mott-Hubbard gap of doped transition-metal oxides, such as Y$_{1-x}$Ca$_{x}$VO$_{3}$. A soft gap of kinetic origin develops in the defect band and survives defect disorder for $e$-$e$ interaction strengths comparable to the defect potential and hopping integral values above a doping dependent threshold, otherwise only a pseudogap persists. These two regimes naturally emerge in the statistical distribution of gaps among different defect realizations, which turns out to be of Weibull type. Its shape parameter $k$ determines the exponent of the power-law dependence of the density of states at the chemical potential ($k-1$) and hence distinguishes between the soft gap ($kgeq2$) and the pseudogap ($k<2$) regimes. Both $k$ and the effective gap scale with the hopping integral and the $e$-$e$ interaction in a wide doping range. The motion of doped holes is confined by the closest defect potential and the overall spin-orbital structure. Such a generic behavior leads to complex non-hydrogen-like defect states that tend to preserve the underlying $C$-type spin and $G$-type orbital order and can be detected and analyzed via scanning tunneling microscopy.
Detailed understanding of the role of single dopant atoms in host materials has been crucial for the continuing miniaturization in the semiconductor industry as local charging and trapping of electrons can completely change the behaviour of a device. Similarly, as dopants can turn a Mott insulator into a high temperature superconductor, their electronic behaviour at the atomic scale is of much interest. Due to limited time resolution of conventional scanning tunnelling microscopes, most atomic scale studies in these systems focussed on the time averaged effect of dopants on the electronic structure. Here, by using atomic scale shot-noise measurements in the doped Mott insulator Bi$_{2}$Sr$_{2}$CaCu$_{2}$O$_{8+x}$, we visualize sub-nanometer sized objects where remarkable dynamics leads to an enhancement of the tunnelling current noise by at least an order of magnitude. From the position, current and energy dependence we argue that these defects are oxygen dopant atoms that were unaccounted for in previous scanning probe studies, whose local environment leads to charge dynamics that strongly affect the tunnelling mechanism. The unconventional behaviour of these dopants opens up the possibility to dynamically control doping at the atomic scale, enabling the direct visualization of the effect of local charging on e.g. high T$_{text{c}}$ superconductivity.
Doped perovskite cobaltites (e.g., La$_{1-x}$Sr$_x$CoO$_3$) have been extensively studied for their spin-state physics, electronic inhomogeneity, and insulator-metal transitions. Ferromagnetically-interacting spin-state polarons emerge at low $x$ in the phase diagram of these compounds, eventually yielding long-range ferromagnetism. The onset of long-range ferromagnetism ($x approx 0.18$) is substantially delayed relative to polaron percolation ($x approx 0.05$), however, generating a troubling inconsistency. Here, Monte-Carlo simulations of a disordered classical spin model are used to establish that previously ignored magnetic frustration is responsible for this effect, enabling faithful reproduction of the magnetic phase diagram.
Present work demonstrates the formation of spin-orbital polarons in electron doped copper oxides, that arise due to doping-induced polarisation of the oxygen orbitals in the CuO$_2$ planes. The concept of such polarons is fundamentally different from previous interpretations. The novel aspect of spin-orbit polarons is best described by electrons becoming self-trapped in one-dimensional channels created by polarisation of the oxygen orbitals. The one-dimensional channels form elongated filaments with two possible orientations, along the diagonals of the elementary CuO$_2$ square plaquette. As the density of doped electrons increases multiple filaments are formed. These may condense into a single percollating filamentary phase. Alternatively, the filaments may cross perpendicularly to create an interconnected conducting quasi-one-dimensional web. At low electron doping the antiferromagnetic (AFM) state and the polaron web coexist. As the doping is increased the web of filaments modifies and transforms the AFM correlations leading to a series of quantum phase transitions - which affect the normal and superconducting state properties.
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.
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