arXiv subjects

George A. Sawatzky

Publications and source records attributed to George A. Sawatzky.

At least 55 records · Page 3Linked to original sources

arXiv2015

Differences in the quasiparticle dynamics for one-band and three-band cuprate models

We study the quasiparticles of the one-band $t$-$J$ and $t$-$t'$-$t"$-$J$ models using a variational approximation that includes spin fluctuations in the vicinity of the hole. We explain why the spin fluctuations and the longer range hopping have complementary contributions to the quasiparticle dynamics, and thus why both are essential to obtain a dispersion in agreement with that measured experimentally. This is very different from the three-band Emery model in the strongly-correlated limit, where the same variational approximation shows that spin fluctuations have a minor effect on the quasiparticle dynamics. This difference proves that these one-band and three-band models describe qualitatively different quasiparticles, and therefore they they cannot both be suitable to describe the physics of underdoped cuprates.

cond-mat.supr-con↗

arXiv2014

Large electropositive cations as surfactants for the growth of polar epitaxial films

Using density functional theory (DFT) we demonstrate that the adsorption of large cations such as potassium or cesium facilitates the epitaxial growth of polar LaAlO$_3$ (LAO) on SrTiO$_3$ (STO). The low ionization potential of K favors efficient electron transfer to the STO conduction band and results in a 2D electron gas which exactly compensates for the diverging potential with increasing layer thickness. For large cations like K or Cs, DFT total energy considerations show that they remain adsorbed on the LAO surface and do not enter substitutionally into LAO. These results suggest a novel scheme for growing clean LAO/STO interface systems, and polar systems in general, by performing the growth process in the presence of large, low ionization potential alkali metal ions.

cond-mat.mtrl-sci↗

arXiv2014

Charge ordering in the electron-doped superconductor Nd2-xCexCuO4

In cuprate high-temperature superconductors, an antiferromagnetic Mott insulating state can be destabilized toward unconventional superconductivity by either hole- or electron-doping. In addition to these two electronic phases there is now a copious amount of evidence that supports the presence of a charge ordering (CO) instability competing with superconductivity inside the pseudogap state of the hole-doped (p-type) cuprates, but so far there has been no evidence of a similar CO in their electron-doped (n-type) counterparts. Here we report resonant x-ray scattering (RXS) measurements which demonstrate the presence of charge ordering in the n-type cuprate Nd2-xCexCuO4 near optimal doping. Remarkably we find that the CO in Nd2-xCexCuO4 occurs with similar periodicity, and along the same direction, as the CO in p-type cuprates. However, in contrast to the latter, the CO onset in Nd2-xCexCuO4 is higher than the pseudogap temperature, and is actually in the same temperature range where antiferromagnetic fluctuations are first detected -- thereby showing that CO and antiferromagnetic fluctuations are likely coupled in n-type cuprates. Overall our discovery uncovers a missing piece of the cuprate phase diagram and opens a parallel path to the study of CO and its relationship to other phenomena, such as antiferromagnetism (AF) and high-temperature superconductivity.

cond-mat.supr-con↗

arXiv2014

Hybridization effects and bond-disproportionation in the bismuth perovskites

We propose a microscopic description of the bond-disproportionated insulating state in the bismuth perovskites $X$BiO$_3$ ($X$=Ba, Sr) that recognizes the bismuth-oxygen hybridization as a dominant energy scale. It is demonstrated using electronic structure methods that the breathing distortion is accompanied by spatial condensation of hole pairs into local, molecular-like orbitals of the $A_{1g}$ symmetry composed of O-$2p_σ$ and Bi-$6s$ atomic orbitals of collapsed BiO$_6$ octahedra. Primary importance of oxygen $p$-states is thus revealed, in contrast to a popular picture of a purely ionic Bi$^{3+}$/Bi$^{5+}$ charge-disproportionation. Octahedra tilting is shown to enhance the breathing instability by means of a non-uniform band-narrowing. We argue that formation of localized states upon breathing distortion is, to a large extent, a property of the oxygen sublattice and expect similar hybridization effects in other perovskites involving formally high oxidation state cations.

cond-mat.mtrl-sci↗

arXiv2014

The dynamics of a doped hole in cuprates is not controlled by spin fluctuations

Twenty seven years after the discovery of high-temperature superconductivity \cite{BedMu}, consensus on its theoretical explanation is still absent. To a good extent, this is due to the difficulty of studying strongly correlated systems near half-filling, needed to understand the behaviour of one or few holes doped into a CuO$_2$ layer. To simplify this task it is customary to replace three-band models \cite{Emery} describing the doping holes as entering the O $2p$ orbitals of these charge-transfer insulators \cite{ZSA} with much simpler one-band Hubbard or $tJ$ models \cite{rev1,rev2}. Here we challenge this approach, showing that not only is the dynamics of a doped hole easier to understand in models that explicitly include the O orbitals, but also that our solution contradicts the long-held belief that the quantum spin fluctuations of the antiferromagnetic (AFM) background play a key role in determining this dynamics. Indeed, we show that the correct, experimentally observed dispersion is generically obtained for a hole moving on the O sublattice, and coupled to a Néel lattice of spins without spin fluctuations. This marks a significant conceptual change in our understanding of the relevant phenomenology and opens the way to studying few-holes dynamics without finite-size effect issues \cite{BayoB}, to understand the actual strength of the "magnetic glue".

cond-mat.supr-con↗

arXiv2013

Charge disproportionation without charge transfer in the rare-earth nickelates as a possible mechanism for the metal-insulator transition

We study a model for the metal-insulator (MI) transition in the rare-earth nickelates RNiO$_3$, based upon a negative charge transfer energy and coupling to a rock-salt like lattice distortion of the NiO$_6$ octahedra. Using exact diagonalization and the Hartree-Fock approximation we demonstrate that electrons couple strongly to these distortions. For small distortions the system is metallic, with ground state of predominantly $d^8\ligand$ character, where $\ligand$ denotes a ligand hole. For sufficiently large distortions ($δd_{\rm Ni-O} \sim 0.05 - 0.10Å$), however, a gap opens at the Fermi energy as the system enters a periodically distorted state alternating along the three crystallographic axes, with $(d^8\ligand^2)_{S=0}(d^8)_{S=1}$ character, where $S$ is the total spin. Thus the MI transition may be viewed as being driven by an internal volume "collapse" where the NiO$_6$ octahedra with two ligand holes shrink around their central Ni, while the remaining octahedra expand accordingly, resulting in the ($1/2,1/2,1/2$) superstructure observed in x-ray diffraction in the insulating phase. This insulating state is an example of a new type of charge ordering achieved without any actual movement of the charge.

cond-mat.str-el↗

arXiv2013

A variational approach for calculating Auger electron spectra: going beyond the impurity approximation

We propose a novel variational method to calculate the two-hole propagators relevant for Auger spectroscopy in transition metal oxides. This method can be thought of as an intermediary step between the full solution (which is difficult to generalize to systems with partially filled bands) and the impurity approximation. Like the former, our solution has full translational invariance, and like the latter, it can be generalized to certain types of systems with partially filled bands. Here we compare both our variational approximation and the impurity approximation against the exact solution for a simple one-dimensional model with filled bands. We show that when the energies of the eigenstates residing primarily on the transition metal ions do not overlap with those of the eigenstates residing primarily on Oxygen ions, both approximations are valid but the variational approach is superior.

cond-mat.str-el↗

arXiv2012

The role of the lattice structure in determining the magnon-mediated interactions between charge carriers doped into a magnetically ordered background

We use two recently proposed methods to calculate exactly the spectrum of two spin-${1\over 2}$ charge carriers moving in a ferromagnetic background, at zero temperature, for three types of models. By comparing the low-energy states in both the one-carrier and the two-carrier sectors, we analyze whether complex models with multiple sublattices can be accurately described by simpler Hamiltonians, such as one-band models. We find that while this is possible in the one-particle sector, the magnon-mediated interactions which are key to properly describe the two-carrier states of the complex model are not reproduced by the simpler models. We argue that this is true not just for ferromagnetic, but also for antiferromagnetic backgrounds. Our results question the ability of simple one-band models to accurately describe the low-energy physics of cuprate layers.

cond-mat.str-el↗

arXiv2012

Magnon-mediated interactions between fermions depend strongly on the lattice structure

We propose two new methods to calculate exactly the spectrum of two spin-${1\over 2}$ charge carriers moving in a ferromagnetic background, at zero temperature. We find that if the spins are located on a different sublattice than that on which the fermions move, magnon-mediated effective interactions are very strong and can bind the fermions into low-energy bipolarons with triplet character. This never happens in models where spins and charge carriers share the same lattice, whether they are in the same band or in different bands. This proves that effective one-lattice models do not describe correctly the low-energy part of the two-carrier spectrum of a two-sublattice model, even though they may describe the low-energy single-carrier spectrum appropriately.

cond-mat.str-el↗

arXiv2012

Strain-Induced Spin States in Atomically Ordered Cobaltites

Epitaxial strain imposed in complex oxide thin films by heteroepitaxy is recognized as a powerful tool for identifying new properties and exploring the vast potential of materials performance. A particular example is LaCoO3, a zero spin, nonmagnetic material in the bulk, whose strong ferromagnetism in a thin film remains enigmatic despite a decade of intense research. Here, we use scanning transmission electron microscopy complemented by X-ray and optical spectroscopy to study LaCoO3 epitaxial thin films under different strain states. We observed an unconventional strain relaxation behavior resulting in stripe-like, lattice modulated patterns, which did not involve uncontrolled misfit dislocations or other defects. The modulation entails the formation of ferromagnetically ordered sheets comprising intermediate or high spin Co3+, thus offering an unambiguous description for the exotic magnetism found in epitaxially strained LaCoO3 films. This observation provides a novel route to tailoring the electronic and magnetic properties of functional oxide heterostructures.

cond-mat.mtrl-sci↗

arXiv2011

Reply to "Comment on 'High-Spin Polaron in Lightly Doped CuO$_2$ Planes'"

In arXiv:1108.5413v1, Lee and Lee use several comparisons to argue that the physics of the three-band model found (Phys. Rev. Lett. 106 036401 (2011)) can be explained in the one-band model's framework (Phys. Rev. Lett. 91 057001 (2003)). While superficial similarities exist between the two sets of results, for reasons discussed in this reply, we disagree that they describe the same physics.

cond-mat.str-el↗

arXiv2011

High-spin polaron in lightly doped CuO$_2$ planes

We device and investigate numerically a minimal yet detailed spin polaron model that describes lightly doped CuO$_2$ layers. The low-energy physics of a hole is studied by total-spin-resolved exact diagonalization on clusters of up to 32 CuO$_2$ unit cells, revealing features missed by previous studies. In particular, spin-polaron states with total spin 3/2 are the lowest eigenstates in several regions of the Brillouin zone. In these regions, and also at other points the quasiparticle weight is identically zero, indicating orthogonal states to those represented in the one electron Green's function. This highlights the importance of proper treatment of spin fluctuations in the many-body background.

cond-mat.str-el↗

arXiv2010

Charge Density Wave in Sr$_{14-x}$Ca$_x$Cu$_{24}$O$_{41}$

Recent experimental results [A. Rusydi et al., Phys. Rev. Lett. 97, 016403 (2006)] revealed the stability of a peculiar charge density wave (CDW) with odd period (three or five) in the coupled Cu$_2$O$_5$ spin ladders in Sr$_{14-x}$Ca$_x$Cu$_{24}$O$_{41}$, while the CDW with even period is unstable. Here we resolve this contradiction by solving the effective t-J model for the two coupled chains supplemented by the intersite interaction term V. Crucial to this finding is the novel interaction term V (responsible for the interladder repulsion between nearest neighbor holes), which is derived from the on-site Hubbard-like repulsion between electrons on the same oxygen sites but within two distinct orbitals which belong to two neighboring Cu$_2$O$_5$ ladders in the charge transfer model.

cond-mat.str-el↗

arXiv2010

t-J model of coupled Cu$_2$O$_5$ ladders in Sr$_{14-x}$Ca$_x$Cu$_{24}$O$_{41}$

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$_{41}$.

cond-mat.str-el↗

arXiv2010

Computational scheme for the spin-1/2 square lattice Heisenberg antiferromagnet based on an octapartite description of the square lattice

We introduce a novel parametrization scheme for the Hilbert space of a spin-1/2 Heisenberg antiferromagnet (AFM) based on an octapartite description of the square lattice. Our formulation provides an efficient yet systematic way to model the singlet ground-state wave function within a truncated basis. We demonstrate its effectiveness by using exact diagonalization to study systems with up to 64 spins. At significantly reduced computational cost, we obtain ground-state energies within less than 1% of the lowest values published. The non-iterative nature of this formulation and the fact that spatial symmetries remain unexploited lead to opportunities for extensions such as the incorporation into established iterative methods and the application to interacting models, for example in the study of the propagation of charged fermions in a 2D antiferromagnet.

cond-mat.str-el↗

arXiv2009

Ferromagnetic spin-polaron on complex lattices

We present a simpler derivation of the exact solution of a spin-polaron in a ferromagnet and generalize it to complex lattices and/or longer range exchange interactions. As a specific example, we analyze a two-dimensional MnO$_2$-like lattice (as in the ferromagnetic layers in LaMnO$_3$) and discuss the properties of the resulting spin-polaron in various regimes. At strong couplings the solution is reminiscent of the Zhang-Rice singlet, however the electronic wavefunction involved in the singlet is dependent on the momentum of the singlet, and multiple bands may appear.

cond-mat.str-el↗

arXiv2008

Electronic polarons and bipolarons in Fe-based superconductors: a pairing mechanism

Superconductivity is a fascinating example of how "more is different". It is due to electrons binding into bosonic Cooper pairs, which exhibit coherent behavior across a macroscopic sample. Finding the mechanism responsible for this binding is one of the more difficult tasks of condensed matter physics. For conventional superconductors the solution was given by the BCS theory as being due to exchange of phonons. For the cuprate high-Tc superconductors a widely-accepted explanation is still missing despite intense effort. The recently discovered Fe-based high-Tc superconductors pose now a new challenge. We present here a quantum mechanical theory for pnictides describing the influence of the large electronic polarizability of the heavy anions. We demonstrate that its inclusion results in electronic polarons as the low-energy quasi-particles and also unveils a pairing mechanism for these electronic polarons.

cond-mat.supr-con↗

arXiv2007

Single polaron properties of the breathing-mode Hamiltonian

We investigate numerically various properties of the one-dimensional (1D) breathing-mode polaron. We use an extension of a variational scheme to compute the energies and wave-functions of the two lowest-energy eigenstates for any momentum, as well as a scheme to compute directly the polaron Greens function. We contrast these results with results for the 1D Holstein polaron. In particular, we find that the crossover from a large to a small polaron is significantly sharper. Unlike for the Holstein model, at moderate and large couplings the breathing-mode polaron dispersion has non-monotonic dependence on the polaron momentum k. Neither of these aspects is revealed by a previous study based on the self-consistent Born approximation.

cond-mat.mtrl-sci↗