arXiv subjects

Maria Daghofer

Publications and source records attributed to Maria Daghofer.

At least 37 records · Page 2Linked to original sources

arXiv2020

Excitonic Magnetism at the intersection of Spin-orbit coupling and crystal-field splitting

Excitonic magnetism involving superpositions of singlet and triplet states is expected to arise for two holes in strongly correlated and spin-orbit coupled $t_{2g}$ orbitals. However, uncontested material examples for its realization are rare. Applying the Variational Cluster Approach to the square lattice, we find conventional spin antiferromagnetism combined with orbital order at weak and excitonic order at strong spin-orbit coupling. We address the specific example of Ca$_2$RuO$_4$ using ab-initio modeling and conclude it to realize excitonic magnetism despite its pronounced orbital polarization.

cond-mat.str-el↗

arXiv2020

Mobile orbitons in Ca$_2$CuO$_3$: crucial role of the Hund's exchange

We investigate the Cu $L_3$ edge resonant inelastic x-ray scattering (RIXS) spectra of a quasi-1D antiferromagnet Ca$_2$CuO$_3$. In addition to the magnetic excitations, which are well-described by the two-spinon continuum, we observe two dispersive orbital excitations, the $3d_{xy}$ and the $3d_{yz}$ orbitons. We carry out a quantitative comparison of the RIXS spectra, obtained with two distinct incident polarizations, with a theoretical model. We show that any realistic spin-orbital model needs to include a finite, but realistic, Hund's exchange $J_H \approx 0.5$ eV. Its main effect is an increase in orbiton velocities, so that their theoretically calculated values match those observed experimentally. Even though Hund's exchange also mediates some interaction between spinon and orbiton, the picture of spin-orbit separation remains intact and describes orbiton motion in this compound.

cond-mat.str-el↗

arXiv2019

Nontrivial Triplon Topology and Triplon Liquid in Kitaev-Heisenberg-type Excitonic Magnets

The combination of strong spin-orbit coupling and correlations, e.g. in ruthenates and iridates, has been proposed as a means to realize quantum materials with nontrivial topological properties. We discuss here Mott insulators where onsite spin-orbit coupling favors a local $J_{\textrm{tot}}=0$ singlet ground state. We investigate excitations into a low-lying triplet, triplons, and find them to acquire nontrivial band topology in a magnetic field. We also comment on magnetic states resulting from triplon condensation, where we find, in addition to the same ordered phases known from the $J_{\textrm{tot}}=\tfrac{1}{2}$ Kitaev-Heisenberg model, a triplon liquid taking the parameter space of Kitaev's spin liquid.

cond-mat.str-el↗

arXiv2018

Phenomenological Three-Orbital Spin-Fermion Model for Cuprates

A spin-fermion model that captures the charge-transfer properties of Cu-based high critical temperature superconductors is introduced and studied via Monte Carlo simulations. The strong Coulomb repulsion among $d$-electrons in the Cu orbitals is phenomenologically replaced by an exchange coupling between the spins of the itinerant electrons and localized spins at the Cu sites, formally similar to double-exchange models for manganites. This interaction induces a charge-transfer insulator gap in the undoped case (five electrons per unit cell). Adding a small antiferromagnetic Heisenberg coupling between localized spins reinforces the global tendency towards antiferromagnetic order. To perform numerical calculations the localized spins are considered classical, as in previous related efforts. In this first study, undoped and doped $8\times 8$ clusters are analyzed in a wide range of temperatures. The numerical results reproduce experimental features in the one-particle spectral function and the density-of-states such as $(i)$ the formation of a Zhang-Rice-like band with a dispersion of order $\sim 0.5$ eV and with rotational symmetry about wavevector $(π/2,π/2)$ at the top of the band, and $(ii)$ the opening of a pseudogap at the chemical potential upon doping. We also observed incipient tendencies towards spin incommensurability. This simple model offers a formalism intermediate between standard mean-field approximations, that fail at finite temperatures in regimes with short-range order, and sophisticated many-body techniques such as Quantum Monte Carlo, that suffer sign problems.

cond-mat.str-el↗

arXiv2018

Spinon-orbiton repulsion and attraction mediated by Hund's rule

We study the impact of Hund's-rule coupling on orbital excitations, as e.g. measured in inelastic resonant x-ray scattering. We find that the interpretation in terms of spin-orbit separation, which has been derived for one-dimensional systems without Hund's rule, remains robust in its presence. Depending on whether or not the orbital excitation includes a spin excitation, Hund's rule leads to an attractive or repulsive interaction between spinon and orbiton. Attraction and repulsion leave clear signatures through a transfer of spectral weight to the lower resp. upper edge of the spectrum.

cond-mat.str-el↗

arXiv2017

Models and Materials for Generalized Kitaev Magnetism

The exactly solvable Kitaev model on the honeycomb lattice has recently received enormous attention linked to the hope of achieving novel spin-liquid states with fractionalized Majorana-like excitations. In this review, we analyze the mechanism proposed by G. Jackeli and G. Khaliullin to identify Kitaev materials based on spin-orbital dependent bond interactions and provide a comprehensive overview of its implications in real materials. We set the focus on experimental results and current theoretical understanding of planar honeycomb systems (Na$_2$IrO$_3$, $α$-Li$_2$IrO$_3$, and $α$-RuCl$_3$), three-dimensional Kitaev materials ($β$- and $γ$-Li$_2$IrO$_3$), and other potential candidates, completing the review with the list of open questions awaiting new insights.

cond-mat.str-el↗

arXiv2017

Dynamics of a j=3/2 quantum spin liquid

We study a spin-orbital model for 4$d^{1}$ or 5$d^{1}$ Mott insulators in ordered double perovskites with strong spin-orbit coupling. This model is conveniently written in terms of pseudospin and pseudo-orbital operators representing multipoles of the effective $j=3/2$ angular momentum. Similarities between this model and the effective theories of Kitaev materials motivate the proposal of a chiral spin-orbital liquid with Majorana fermion excitations. The thermodynamic and spectroscopic properties of this quantum spin liquid are characterized using parton mean-field theory. The heat capacity, spin-lattice relaxation rate, and dynamic structure factor for inelastic neutron scattering are calculated and compared with the experimental data for the spin liquid candidate Ba$_{2}$YMoO$_{6}$. Moreover, based on a symmetry analysis, we discuss the operators involved in resonant inelastic X-ray scattering (RIXS) amplitudes for double perovskite compounds. In general, the RIXS cross sections allow one to selectively probe pseudospin and pseudo-orbital degrees of freedom. For the chiral spin-orbital liquid in particular, these cross sections provide information about the spectrum for different flavors of Majorana fermions.

cond-mat.str-el↗

arXiv2017

From Frustrated to Unfrustrated: Coupling two triangular-lattice itinerant Quantum Magnets

Motivated by systems that can be seen as composed of two frustrated sublattices combined into a less frustrated total lattice, we study the double-exchange model with nearest-neighbor (NN) and next--nearest-neighbor (NNN) couplings on the honeycomb lattice. When adding NN hopping and its resulting double exchange to the antiferromagnetic (AFM) Heisenberg coupling, the resulting phase diagram is quite different from that of purely Heisenberg-like magnetic models and strongly depends on electron filling. For half filling, patterns of AFM dimers dominate, where the effective electronic bands remain graphene-like with Dirac cones in all phases, from the FM to the $120^\circ$ limit. When the density of states at the Fermi level is sizable, we find non-coplanar incommensurate states as well as a small-vortex phase. Finally, a non-coplanar commensurate pattern realizes a Chern insulator at quarter filling. In the case of both NN and NNN hopping, the noncoplanar spin pattern inducing Chern insulators in triangular lattices is found to be quite stable under coupling into a honeycomb system. The resulting total phases are topologically nontrivial and either a Chern insulator with $C=2$ or a magnetic topological crystalline insulator protected by a combination or mirror-reflection and time-reversal symmetries arise.

cond-mat.str-el↗

arXiv2016

Green's function variational approach to orbital polarons in KCuF3

We develop an $e_g$ orbital, $t$-$J$-like model of a single charge doped into a two-dimensional plane with ferromagnetic spin order and alternating orbital order, and present its solution by Green's functions in the variational approximation framework. The model is designed to represent the orbital physics within ferromagnetic $(a,b)$ planes of KCuF$_3$ and K$_2$CuF$_4$. The variational approximation (VA) relies on the systematic generation of equations of motion for the Green's function, taking into account the real-space constraints coming from the exclusion of doubly occupied sites. This method is compared to the firmly established self-consistent Born approximation, and to the variational cluster approximation (VCA) which relies on the itinerant regime of the model. We find that the present variational approximation captures the essential aspects of the spectral weight distribution of the coherent quasiparticle state and gives a result similar to the VCA, while also reproducing well the momentum dependence of the spectral moments. In contrast, the spectral function obtained within the self-consistent Born approximation is more incoherent and its quasiparticle is heavier, at strong effective couplings, than observed with VCA and VA.

cond-mat.str-el↗

arXiv2016

Z_2-vortex lattice in the ground state of the triangular Kitaev-Heisenberg model

The triangular-lattice Heisenberg antiferromagnet (HAF) is known to carry topological Z_2 vortex excitations which form a gas at finite temperatures. Here we show that the spin-orbit interaction, introduced via a Kitaev term in the exchange Hamiltonian, condenses these vortices into a triangular $Z_2$ vortex crystal at zero temperature. The cores of the Z_2 vortices show abrupt, soliton-like magnetization modulations and arise by a special intertwining of three honeycomb superstructures of ferromagnetic domains, one for each of the three sublattices of the 120-degree state of the pure HAF. This is a new example of a nucleation transition, analogous to the spontaneous formation of magnetic domains, Abrikosov vortices in type-II syperconductors, blue phases in cholesteric liquid crystals, and skyrmions in chiral helimagnets. As the mechanism relies on the interplay of geometric frustration and spin-orbital anisotropies, such vortex mesophases can materialize as a ground-state property in spin-orbit coupled correlated systems with nearly hexagonal topology, as in triangular or strongly frustrated honeycomb iridates.

cond-mat.str-el↗

arXiv2016

Jahn-Teller effect in systems with strong on-site spin-orbit coupling

When strong spin-orbit coupling removes orbital degeneracy, it would at the same time appear to render the Jahn-Teller mechanism ineffective. We discuss such a situation, the t_2g manifold of iridates, and show that, while the Jahn-Teller effect does indeed not affect the j_eff=1/2 antiferromagnetically ordered ground state, it leads to distinctive signatures in the j_eff=3/2 spin-orbit exciton. It allows for a hopping of the spin-orbit exciton between the nearest neighbor sites without producing defects in the j_eff=1/2 antiferromagnet. This arises because the lattice-driven Jahn-Teller mechanism only couples to the orbital degree of freedom, but is not sensitive to the phase of the wave function that defines isospin j_z. This contrasts sharply with purely electronic propagation, which conserves isospin, and presence of Jahn-Teller coupling can explain some of the peculiar features of measured resonant inelastic x-ray scattering spectra of Sr_2IrO_4.

cond-mat.str-el↗

arXiv2014

Combined topological and Landau order from strong correlations in Chern bands

We present a class of states with both topological and conventional Landau order that arise out of strongly interacting spinless fermions in fractionally filled and topologically non-trivial bands with Chern number $C=\pm 1$. These quantum states show the features of fractional Chern insulators, such as fractional Hall conductivity and interchange of ground-state levels upon insertion of a magnetic flux. In addition, they exhibit charge order and a related additional trivial ground-state degeneracy. Band mixing and geometric frustration of the charge pattern place these lattice states markedly beyond a single-band description.

cond-mat.str-el↗

arXiv2014

Phases of correlated spinless fermions on the honeycomb lattice

We use exact diagonalization and cluster perturbation theory to address the role of strong interactions and quantum fluctuations for spinless fermions on the honeycomb lattice. We find quantum fluctuations to be very pronounced both at weak and strong interactions. A weak second-neighbor Coulomb repulsion $V_2$ induces a tendency toward an interaction-generated quantum anomalous Hall phase, as borne out in mean-field theory. However, quantum fluctuations prevent the formation of a stable quantum Hall phase before the onset of the charge-modulated phase predicted at large $V_2$ by mean-field theory. Consequently, the system undergoes a direct transition from the semimetal to the charge-modulated phase. For the latter, charge fluctuations also play a key role. While the phase, which is related to pinball liquids, is stabilized by the repulsion $V_2$, the energy of its low-lying charge excitations scales with the electronic hopping $t$, as in a band insulator.

cond-mat.str-el↗

arXiv2013

Mechanism of hole propagation in the orbital compass models

We explore the propagation of a single hole in the quantum compass model, whose nematic ground state is given by mutually decoupled antiferromagnetic chains. The compass model can be seen as the strong-coupling limit of a spinless two-band Hubbard model, which we study here using mean field theory and the variational cluster approach. Due to the symmetries of the compass model, the inherent disorder along one lattice direction turns out not to affect hole motion and doping a hole consequently does not lift the subextensive degeneracy of the nematic phase. In order to broaden and deepen understanding, we derive a generalized itinerant model and address the transition to two-dimensional Ising order. We observe coherent hole motion in both the nematic and the antiferromagnetic phases, also in the presence of quantum fluctuations away from pure Ising exchange. In addition to quantum fluctuations and interorbital hopping, three-site hopping is found to play an important role and to dominate propagation in the two-dimensional Ising limit as well as along the antiferromagnetic chains in the nematic order which forms in the compass model.

cond-mat.str-el↗

arXiv2013

Femtosecond dynamics of magnetic excitations from resonant inelastic x-ray scattering in CaCu2O3

Taking spinon excitations in the quantum antiferromagnet CaCu2O3 as an example, we demonstrate that femtosecond dynamics of magnetic excitations can be probed by direct resonant inelastic x-ray scattering (RIXS). To this end, we isolate the contributions of single and double spin-flip excitations in experimental RIXS spectra, identify the physical mechanisms that cause them and determine their respective timescales. By comparing theory and experiment, we find that double spin flips need a finite amount of time to be generated, rendering them sensitive to the core-hole lifetime, whereas single spin flips are to a very good approximation independent of it. This shows that RIXS can grant access to time-domain dynamics of excitations and illustrates how RIXS experiments can distinguish between excitations in correlated electron systems based on their different time dependence.

cond-mat.str-el↗

arXiv2013

Viewpoint: Toward Fractional Quantum Hall physics with cold atoms

Viewpoint on Nigel R. Cooper and Jean Dalibard, "Reaching Fractional Quantum Hall States with Optical Flux Lattices", Phys. Rev. Lett. 110, 185301 (2013), and N. Y. Yao, A. V. Gorshkov, C. R. Laumann, A. M. Läuchli, J. Ye, and M. D. Lukin, "Realizing Fractional Chern Insulators in Dipolar Spin Systems", Phys. Rev. Lett. 110, 185302 (2013). Researchers propose new ways to recreate fractional quantum Hall physics using ultracold atoms and molecules.

cond-mat.str-el↗

arXiv2012

Fractional Chern insulator on a triangular lattice of strongly correlated $t_{2g}$ electrons

We discuss the low-energy limit of three-orbital Kondo-lattice and Hubbard models describing $t_{2g}$ orbitals on a triangular lattice near half-filling. We analyze how very flat bands with non-trivial topological character, a Chern number C=1, arise both in the limit of infinite on-site interactions as well as in more realistic regimes. Exact diagonalization is then used to investigate fractional filling of an effective one-band spinless-fermion model including nearest-neighbor interaction $V$; it reveals signatures of fractional Chern insulators (FCIs) for several filling fractions. In addition to indications based on energies, e.g. flux insertion and fractional statistics of quasiholes, Chern numbers are obtained. It is shown that FCIs are robust against disorder in the underlying magnetic texture that defines the topological character of the band. We also investigate competition between FCI states and a charge density wave (CDW) and discuss particle-hole asymmetry as well as Fermi-surface nesting. FCI states turn out to be rather robust and do not require very flat bands, but can also arise when filling or an absence of Fermi-surface nesting disfavor the competing CDW. Nevertheless, very flat bands allow FCI states to be induced by weaker interactions than those needed for more dispersive bands.

cond-mat.str-el↗

arXiv2012

Breaking of four-fold lattice symmetry in a model for pnictide superconductors

We investigate the interplay of onsite Coulomb repulsion and various mechanisms breaking the fourfold lattice symmetry in a three-band model for the iron planes of iron-based superconductors. Using cluster-perturbation theory allows us to locally break the symmetry between the x- and y-directions without imposing long-range magnetic order. Previously investigated anisotropic magnetic couplings are compared to an orbital-ordering field and anisotropic hoppings. We find that all three mechanisms for a broken rotational symmetry lead to similar signatures once onsite interactions are strong enough to bring the system close to a spin-density wave. The band distortions near the Fermi level are independent of differences between the total densities found in xz and yz orbitals.

cond-mat.supr-con↗