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arXiv:0809.3427 · Physical Review B

Hole doping of a Mott insulator with orbital degrees of freedom

Jesko Sirker, Jens Damerau, Andreas Klümper

Published Dec 31, 2008• 3 citations
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Abstract

We study the effects of hole doping on one-dimensional Mott insulators with orbital degrees of freedom. We describe the system in terms of a generalized $t\text{\ensuremath{-}}J$ model. At a specific point in parameter space the model becomes integrable in analogy to the one-band supersymmetric $t\text{\ensuremath{-}}J$ model. We use the Bethe ansatz to derive a set of nonlinear integral equations which allow us to study the thermodynamics exactly. Moving away from this special point in parameter space we use the density-matrix renormalization group applied to transfer matrices to study the evolution of various phases of the undoped system with doping and temperature. Finally, we study a one-dimensional version of a realistic model for cubic titanates which includes the anisotropy of the orbital sector due to Hund's coupling. We find a transition from a phase with antiferromagnetically correlated spins to a phase where the spins are fully ferromagnetically polarized, a strong tendency toward phase separation at large Hund's coupling, as well as the possibility of instability toward triplet superconductivity.

DOI
10.1103/physrevb.78.235125

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We study the effects of hole doping on one-dimensional Mott insulators with orbital degrees of freedom. We describe the system in terms of a generalized t\ensuremath-Jt\text{\ensuremath{-}}Jt\ensuremath-J model. At a specific point in parameter space the model becomes integrable in analogy to the one-band supersymmetric t\ensuremath-Jt\text{\ensuremath{-}}Jt\ensuremath-J model. We use the Bethe ansatz to derive a set of nonlinear integral equations which allow us to study the thermodynamics exactly. Moving away from this special point in parameter space we use the density-matrix renormalization group applied to transfer matrices to study the evolution of various phases of the undoped system with doping and temperature. Finally, we study a one-dimensional version of a realistic model for cubic titanates which includes the anisotropy of the orbital sector due to Hund's coupling. We find a transition from a phase with antiferromagnetically correlated spins to a phase where the spins are fully ferromagnetically polarized, a strong tendency toward phase separation at large Hund's coupling, as well as the possibility of instability toward triplet superconductivity.
We present the zero-temperature phase diagram of the one-dimensional t2g{t}_{2\mathrm{g}}t2g​-orbital Hubbard model, obtained using the density-matrix renormalization group and Lanczos techniques. Emphasis is given to the case of the electron density n=5n=5n=5 corresponding to five electrons per site, while several other cases for electron densities between n=3n=3n=3 and 6 are also studied. At n=5n=5n=5, our results indicate a first-order transition between a paramagnetic (PM) insulator phase, with power-law slowly decaying correlations, and a fully polarized ferromagnetic (FM) state by tuning the Hund's coupling. The results also suggest a transition from the n=5n=5n=5 PM insulator phase to a metallic regime by changing the electron density, either via hole or electron doping. The behavior of the spin, charge, and orbital correlation functions in the FM and PM states are also described in the text and discussed. The robustness of these two states against varying parameters suggests that they may be of relevance in quasi-one-dimensional Co-oxide materials, or even in higher dimensional cobaltite systems as well.
The recent detailed study of quasi-one-dimensional iron-based ladders, with the 3d3d3d iron electronic density n=6n=6n=6, has unveiled surprises, such as orbital-selective phases. However, similar studies for n=6n=6n=6 iron chains are still rare. Here a three-orbital electronic Hubbard model was constructed to study the magnetic and electronic properties of the quasi-one-dimensional n=6n=6n=6 iron chain Ce2O2FeSe2{\mathrm{Ce}}_{2}{\mathrm{O}}_{2}\mathrm{Fe}{\mathrm{Se}}_{2}Ce2​O2​FeSe2​, with focus on the effect of doping. Specifically, introducing the Hubbard UUU and Hund JH{J}_{H}JH​ couplings and studying the model via the density matrix renormalization group, we report the ground-state phase diagram varying the electronic density away from n=6n=6n=6. For the realistic Hund coupling JH/U=1/4{J}_{H}/U=1/4JH​/U=1/4, several electronic phases were obtained, including a metal, orbital-selective Mott, and Mott insulating phases. Doping away from the parent phase, the competition of many tendencies leads to a variety of magnetic states, such as ferromagnetism, as well as several antiferromagnetic and magnetic ``block'' phases. In the hole-doping region, two different interesting orbital-selective Mott phases were found: OSMP1 (with one localized orbital and two itinerant orbitals) and OSMP2 (with two localized orbitals and one itinerant orbital). Moreover, charge disproportionation phenomena were found in special doping regions. We argue that our predictions can be tested by simple modifications in the original chemical formula of Ce2O2FeSe2{\mathrm{Ce}}_{2}{\mathrm{O}}_{2}\mathrm{Fe}{\mathrm{Se}}_{2}Ce2​O2​FeSe2​.
In the generalized-tJtJtJ model the effect of a large local Coulomb repulsion is accounted for by restricting the Hilbert space to states with at most one electron per site. In this case the electronic system can be viewed in terms of holes hopping in a lattice of correlated spins, where holes are the carriers doped into the half-filled Mott insulator. To explicitly capture the interplay between the hole dynamics and local spin correlations we derive a formulation of the generalized-tJtJtJ model where doped carrier operators are used instead of the original electron operators. This ``doped carrier'' formulation provides a starting point to address doped spin systems, and we use it to develop a fully fermionic, mean-field description of doped Mott insulators. This mean-field approach reveals a mechanism for superconductivity---namely, spinon-dopon mixing---and we apply it to the $t{t}^{\ensuremath{'}}{t}^{\ensuremath{''}}J$ model as of interest to high-temperature superconductors. In particular, we use model parameters borrowed from band calculations and from fitting angle-resolved photoemission spectroscopy data to obtain a mean-field phase diagram that reproduces semiquantitatively that of hole- and electron-doped cuprates. The mean-field approach hereby presented accounts for the local antiferromagnetic and ddd-wave superconducting correlations which, we show, provide a rational for the role of ${t}^{\ensuremath{'}}$ and ${t}^{\ensuremath{''}}$ in strengthening superconductivity as expected by experiments and other theoretical approaches. As we discuss how ttt, ${t}^{\ensuremath{'}}$, and ${t}^{\ensuremath{''}}$ affect the phase diagram, we also comment on possible scenarios to understand the differences between as-grown and oxygen-reduced electron-doped samples.
Abstract In this article, we review some recent theoretical developments on potential high-temperature superconductors and unconventional metallic states that can arise from doping a spin-one Mott insulator in the d 8 valence. These studies are particularly relevant—though not limited—to the recently discovered bilayer nickelate superconductor La 3 Ni 2 O 7 . We focus on a ferromagnetic Kondo lattice model with mobile electrons in the d x 2 − y 2 orbital coupled to the localized spin moments in d z 2 orbital through a large Hund’s coupling J H . In the large J H limit, the model reduces to the type II t − J model with a mixture of spin-half singlon states and spin-one doublon states. We summarize density matrix renormalization group results on the Luther-Emery liquid in one dimensional chain and two-leg ladder. Then we mainly focus on bilayer square lattice and show that a large inter-layer coupling J ⊥ of d z 2 orbital can induce strong inter-layer pairing of d x 2 − y 2 orbital. In the strong J ⊥ limit, a kinetic-energy driven high T c superconductivity is demonstrated in an ideal model with only a single hopping term. Furthermore, the model predicts a symmetric pseudogap metal—dubbed ‘second Fermi liquid (FL)’—in the underdoped regime, yielding a phase diagram analogous to that of hole-doped cuprates. The bilayer Kondo model therefore presents a promising platform for both realizing higher- T c superconductors and exploring non-FL physics. We also comment on the possible limitations of the current models for the bilayer nickelate material and point out some future directions.
Using the density matrix renormalization group technique we study the effect of spin-orbit coupling on a three-orbital Hubbard model in the (t2g)4{({t}_{2g})}^{4}(t2g​)4 sector and in one dimension. Fixing the Hund coupling to a robust value compatible with some multiorbital materials, we present the phase diagram varying the Hubbard UUU and spin-orbit coupling $\ensuremath{\lambda}$, at zero temperature. Our results are shown to be qualitatively similar to those recently reported using the dynamical mean-field theory in higher dimensions, providing a robust basis to approximate many-body techniques. Among many results, we observe an interesting transition from an orbital-selective Mott phase to an excitonic insulator with increasing $\ensuremath{\lambda}$ at intermediate UUU. In the strong UUU coupling limit, we find a nonmagnetic insulator with an effective angular momentum $\ensuremath{\langle}{({\mathbf{J}}^{\mathrm{eff}})}^{2}\ensuremath{\rangle}\ensuremath{\ne}0$ near the excitonic phase, smoothly connected to the $\ensuremath{\langle}{({\mathbf{J}}^{\mathrm{eff}})}^{2}\ensuremath{\rangle}=0$ regime. We also provide a list of quasi-one-dimensional materials where the physics discussed in this paper could be realized.
We study an effective one-dimensional (1-D) orbital $t\text{\ensuremath{-}}J$ model derived for strongly correlated eg{e}_{g}eg​ electrons in doped manganites. The ferromagnetic spin order at half filling is supported by orbital superexchange $\ensuremath{\propto}J$ which stabilizes orbital order with alternating ${x}^{2}\ensuremath{-}{y}^{2}$ and $3{z}^{2}\ensuremath{-}{r}^{2}$ orbitals. In a doped system it competes with the kinetic energy $\ensuremath{\propto}t$. 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 metallic phase with occupied $3{z}^{2}\ensuremath{-}{r}^{2}$ 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 1-D spin $t\text{\ensuremath{-}}J$ model. At finite temperature we derive and investigate an effective 1-D 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.