arXiv subjects

Gregory A. Fiete

Publications and source records attributed to Gregory A. Fiete.

At least 91 records · Page 5Linked to original sources

arXiv2014

First Principles Prediction of Topological Phases in Thin Films of Pyrochlore Iridates

Topological phases have attracted much interest in recent years. While there are a number of three-dimensional materials exhibiting topological properties, there are relatively few two-dimensional examples aside from the well-known quantum Hall systems. Here we make materials-specific predictions for topological phases using density functional theory combined with Hartree-Fock theory that includes the full orbital structure of the relevant iridum $d$-orbitals and the strong but finite spin-orbit coupling strength. We find Y$_2$Ir$_2$O$_7$ bilayer and trilayer films grown along the [111] direction can support topological metallic phases with a direct gap of up to 0.02 eV, which could potentially bring transition metal oxides to the fore as a new class of topological materials with potential applications in oxide electronics.

cond-mat.str-el↗

arXiv2014

Thermoelectric properties of Weyl and Dirac semimetals

We study the electronic contribution to the thermal conductivity and the thermopower of Weyl and Dirac semimetals using a semiclassical Boltzmann approach. We investigate the effect of various relaxation processes including disorder and interactions on the thermoelectric properties, and also consider doping away from the Weyl or Dirac point. We find that the thermal conductivity and thermopower have an interesting dependence on the chemical potential that is characteristic of the linear electronic dispersion, and that the electron-electron interactions modify the Lorenz number. For the interacting system, we also use the Kubo formalism to obtain the transport coefficients. We find exact agreement between the Kubo and Boltzmann approaches at high temperatures. We also consider the effect of electric and magnetic fields on the thermal conductivity in various orientations with respect to the temperature gradient. Notably, when the temperature gradient and magnetic field are parallel, we find a large contribution to the longitudinal thermal conductivity that is quadratic in the magnetic field strength, similar to the magnetic field dependence of the longitudinal electrical conductivity due to the presence of the chiral anomaly when no thermal gradient is present.

cond-mat.str-el↗

arXiv2014

Topological Phases in Oxide Heterostructures with Light and Heavy Transition Metal Ions

Using a combination of density functional theory, tight-binding models, and Hartree-Fock theory, we predict topological phases with and without time-reversal symmetry breaking in oxide heterostructures. We consider both heterostructures containing light transition metal ions, and those containing heavy transition metal ions. We find the (111) growth direction naturally leads to favorable conditions for topological phases in both perovskite structures and pyrochlore structures. For the case of light transition metal elements, Hartree-Fock theory predicts the spin-orbit coupling is effectively enhanced by on-site multiple-orbital interactions and may drive the system through a topological phase transition, while heavy elements with intrinsically large spin-orbit coupling require much weaker, or even vanishing electron interactions to bring about a topological phase.

cond-mat.str-el↗

arXiv2014

Cellular dynamical mean-field theory study of an interacting topological honeycomb lattice model at finite temperature

Topological phases originating from spin-orbit coupling have attracted great attention recently. In this work, we use cellular dynamical mean field theory with the continuous-time quantum Monte Carlo solver to study the Kane-Mele-Hubbard model supplemented with an additional third-neighbor hopping term. For weak interactions, the third-neighbor hopping term drives a topological phase transition between a topological insulator and a trivial insulator, consistent with previous fermion sign-free quantum Monte Carlo results [H.-Hung et al., Phys. Rev. B 89, 235104 (2014)]. At finite temperatures, the Dirac cones of the zero temperature topological phase boundary give rise to a metallic regime of finite width in the third-neighbor hopping. Furthermore, we extend the range of interactions into the strong coupling regime and find an easy-plane anti-ferromagnetic insulating state across a wide range of third-neighbor hopping. In contrast to the weak coupling regime, no topological phase transition occurs at strong coupling, and the ground state is a trivial anti-ferromagnetic insulating state. A comprehensive finite temperature phase diagram in the interaction-third-neighbor hopping plane is provided.

cond-mat.str-el↗

arXiv2014

Short-ranged interaction effects on $Z_2$ topological phase transitions

Using a combined perturbative and self-consistent mean-field approach that we directly compare with quantum Monte Carlo calculations, we study the effects of short-ranged interactions on the $Z_2$ topological insulator phase, also known as the quantum spin Hall phase, in two generalized versions of the Kane-Mele model at half-filling on the honeycomb lattice. For interactions weaker than the critical value for magnetic instability, we find that the interactions can stabilize the quantum spin Hall phase against third neighbor hoppings, which preserve $C_3$ lattice rotation symmetry, but destabilize it for a dimerization that explicitly breaks the $C_3$ symmetry. Consistent with quantum Monte Carlo calculations, we show the phase boundary shifts are linearly proportional to the square of the interaction strength, but with opposite sign--a result that cannot be reproduced with a perturbative treatment that does not also include a self-consistent treatment of the perturbed Hamiltonian. Our results emphasize that short-range interactions can have subtle effects on the stability of topological phases, and may need to be treated by methods analogous to those we use here.

cond-mat.str-el↗

arXiv2014

Interaction effects on topological phase transitions via numerically exact quantum Monte Carlo calculations

We theoretically study topological phase transitions in four generalized versions of the Kane-Mele-Hubbard model with up to $2\times 18^2$ sites. All models are free of the fermion-sign problem allowing numerically exact quantum Monte Carlo (QMC) calculations to be performed to extremely low temperatures. We numerically compute the $\mathbb{Z}_2$ invariant and spin Chern number $C_σ$ directly from the zero-frequency single-particle Green's functions, and study the topological phase transitions driven by the tight-binding parameters at different on-site interaction strengths. The $\mathbb{Z}_2$ invariant and spin Chern number, which are complementary to each another, characterize the topological phases and identify the critical points of topological phase transitions. Although the numerically determined phase boundaries are nearly identical for different system sizes, we find strong system-size dependence of the spin Chern number, where quantized values are only expected upon approaching the thermodynamic limit. For the Hubbard models we considered, the QMC results show that correlation effects lead to shifts in the phase boundaries relative to those in the non-interacting limit, without any spontaneously symmetry breaking. The interaction-induced shift is non-perturbative in the interactions and cannot be captured within a "simple" self-consistent calculation either, such as Hartree-Fock. Furthermore, our QMC calculations suggest that quantum fluctuations from interactions stabilize topological phases in systems where the one-body terms preserve the $D_3$ symmetry of the lattice, and destabilize topological phases when the one-body terms break the $D_3$ symmetry.

cond-mat.str-el↗

arXiv2014

A comparative DMFT study of the eg-orbital Hubbard model in thin films

Heterostructures of transition-metal oxides emerged as a new route to engineer electronic systems with desired functionalities. Motivated by these developments, we study a two-orbital Hubbard model in a thin-film geometry confined along the cubic [001] direction using the dynamical mean-field theory. We contrast the results of two approximate impurity solvers (exact diagonalization and one-crossing approximation) to the results of the numerically exact continuous-time quantum Monte Carlo solver. Consistent with earlier studies, we find that the one-crossing approximation performs well in the insulating regime, while the advantage of the exact-diagonalization based solver is more pronounced in the metallic regime. We then investigate various aspects of strongly correlated eg-orbital systems in thin film geometries. In particular, we show how the interfacial orbital polarization dies off quickly a few layers from the interface and how the film thickness affects the location of the interaction-driven Mott transition. In addition, we explore the changes in the electronic structure with varying carrier concentration and identify large variations of the orbital polarization in the strongly correlated regime.

cond-mat.str-el↗

arXiv2014

Topological order in a correlated three-dimensional topological insulator

Motivated by experimental progress in the growth of heavy transition metal oxides, we theoretically study a class of lattice models of interacting fermions with strong spin-orbit coupling. Focusing on interactions of intermediate strength, we derive a low-energy effective field theory for a fully gapped, topologically ordered, fractionalized state with an eight-fold ground-state degeneracy. This state is a fermionic symmetry-enriched topological phase with particle-number conservation and time-reversal symmetry. The topological terms in the effective field theory describe a quantized magnetoelectric response and nontrivial mutual braiding statistics of dynamical extended vortex loops with emergent fermions in the bulk. We explicitly compute the expected mutual statistics in a specific model on the pyrochlore lattice within a slave-particle mean-field theory. We argue that our model also provides a possible condensed-matter realization of oblique confinement.

cond-mat.str-el↗

arXiv2013

Multi-orbital Effects on Thermoelectric Properties of Strongly Correlated Materials

The effects of electronic correlations and orbital degeneracy on thermoelectric properties are studied within the context of multi-orbital Hubbard models on different lattices. We use dynamical mean field theory with iterative perturbation theory as a solver to calculate the self-energy of the models in wide range of interaction strengths. The Seebeck coefficient, which measures the voltage drop in response to a temperature gradient across the system, shows a non-monotonic behavior with temperatures in the presence of strong correlations. This anomalous behavior is associated with a crossover from a Fermi liquid metal at low temperatures to a bad metal with incoherent excitations at high temperatures. We find that for interactions comparable to the bandwidth the Seebeck coefficient acquires large values at low temperatures. Moreover, for strongly correlated cases, where the interaction is larger than the band width, the figure of merit is enhanced over a wide range of temperatures because of decreasing electronic contributions to the thermal conductivity. We also find that multi-orbital systems will typically yield larger thermopower compared to single orbital models.

cond-mat.str-el↗

arXiv2013

Heterointerface engineered electronic and magnetic phases of NdNiO3 thin films

Mott physics is characterized by an interaction-driven metal-to-insulator transition in a partially filled band. In the resulting insulating state, antiferromagnetic orders of the local moments typically develop, but in rare situations no long-range magnetic order appears, even at zero temperature, rendering the system a quantum spin liquid. A fundamental and technologically critical question is whether one can tune the underlying energetic landscape to control both metal-to-insulator and Néel transitions, and even stabilize latent metastable phases, ideally on a platform suitable for applications. Here we demonstrate how to achieve this in ultrathin films of NdNiO3 with various degrees of lattice mismatch, and report on the quantum critical behaviours not reported in the bulk by transport measurements and resonant X-ray spectroscopy/scattering. In particular, on the decay of the antiferromagnetic Mott insulating state into a non-Fermi liquid, we find evidence of a quantum metal-to-insulator transition that spans a non-magnetic insulating phase.

cond-mat.str-el↗

arXiv2013

Lattice distortion effects on topological phases in (LaNiO$_3$)$_2$/(LaAlO$_3$)$_N$ heterostructures grown along the [111] direction

We theoretically investigate the influence of internal and external strain on topological phases in (LaNiO$_3$)$_2$/(LaAlO$_3$)$_N$ heterostructures grown along the [111] direction. At the Hartree-Fock level, topological phases originate from an interaction-generated effective spin-orbit coupling that opens a gap in the band structure. For the unstrained system, there is a quadratic band touching at the $Γ$ point at the Fermi energy for unpolarized electrons and Dirac points at K, K$'$ at the Fermi energy for fully polarized electrons. Using density functional theory we show that the quadratic band touching and Dirac points are remarkably stable to internal strain-induced out-of-plane distortions and rotations of the oxygen octahedra, which we compute. The lack of a gap opening from internal strain implies a robustness to the mean-field predicted topological phases for both the polarized and unpolarized systems. We also consider an external strain imposed along the [001] cubic direction and show this can open a gap at the $Γ$ point but leaves the Dirac points intact. Finally, we compute a phase diagram for parameters relevant to LaNiO$_3$ which shows that strain favors a phase with polarized orbitals and antiferromagnetic spin order, but leaves earlier predictions for a zero-magnetic field topological quantum Hall state essentially unchanged. Taken together, our results suggest that the [111] growth direction in perovskites may lead to thin films that are relatively immune to distortion effects compared to those grown along [001].

cond-mat.str-el↗

arXiv2013

Topological Crystalline Insulators in Transition Metal Oxides

Topological crystalline insulators (TCI) possess electronic states protected by crystal symmetries, rather than time-reversal symmetry. We show that the transition metal oxides with heavy transition metals are able to support nontrivial band topology resulting from mirror symmetry of the lattice. As an example, we consider pyrochlore oxides of the form A$_2$M$_2$O$_7$. As a function of spin-orbit coupling strength, we find two $Z_2$ topological insulator phases can be distinguished from each other by their mirror Chern numbers, each of which indicates a different TCI. We also derive an effective $\bf{k\cdot p}$ Hamiltonian, similar to the model introduced for $\mathrm{Pb_{1-x}Sn_{x}Te}$, and discuss the effect of an on-site Hubbard interaction on the topological crystalline insulator phase using slave-rotor mean-field theory, which predicts new classes of topological quantum spin liquids.

cond-mat.str-el↗

arXiv2013

Topological phase transition in a generalized Kane-Mele-Hubbard model: A combined Quantum Monte Carlo and Green's function study

We study a generalized Kane-Mele-Hubbard model with third-neighbor hopping, an interacting two-dimensional model with a topological phase transition as a function of third-neighbor hopping, by means of the determinant projector Quantum Monte Carlo (QMC) method. This technique is essentially numerically exact on models without a fermion sign problem, such as the one we consider. We determine the interaction-dependence of the Z2 topological insulator/trivial insulator phase boundary by calculating the Z2 invariants directly from the single-particle Green's function. The interactions push the phase boundary to larger values of third-neighbor hopping, thus stabilizing the topological phase. The observation of boundary shifting entirely stems from quantum °uctuations. We also identify qualitative features of the single-particle Green's function which are computationally useful in numerical searches for topological phase transitions without the need to compute the full topological invariant.

cond-mat.str-el↗

arXiv2013

Sum rule violation in self-consistent hybridization expansions

We show that for multi-orbital quantum impurity models the non-crossing approximation and one-crossing approximation versions of the self-consistent hybridization expansions violate the sum rules relating the coefficients of the high-frequency expansion of the self energy and the product of the self energy and Green function to thermodynamic expectation values. Comparison of non-crossing/one-crossing results to numerically exact quantum Monte-Carlo calculations shows that the consistency with sum rules provides a useful estimate of the reliability of the approximations. The sum rule violations are more pronounced, and therefore the quality of the non-crossing/one-crossing approximation is poorer, in situations with multiple orbitals and away from particle-hole symmetry but becomes less severe as the correlation strength increases. The one crossing approximation is markedly superior to the non-crossing approximation.

cond-mat.str-el↗

arXiv2013

NMR Probe of Metallic States in Nanoscale Topological Insulators

A 125Te NMR study of bismuth telluride nanoparticles as function of particle size revealed that the spin-lattice relaxation is enhanced below 33 nm, accompanied by a transition of NMR spectra from single to bimodal regime. The satellite peak features a negative Knight shift and higher relaxivity, consistent with core polarization from p-band carriers. Whereas nanocrystals follow a Korringa law in the range 140-420K, micrometer particles do so only below 200K. The results reveal increased metallicity of these nanoscale topological insulators in the limit of higher surface-to-volume ratios.

cond-mat.mes-hall↗

arXiv2013

Entanglement Entropy and Spectra of the One-dimensional Kugel-Khomskii Model

We study the quantum entanglement of the spin and orbital degrees of freedom in the one- dimensional Kugel-Khomskii model, which includes both gapless and gapped phases, using analytical techniques and exact diagonalization with up to 16 sites. We compute the entanglement entropy, and the entanglement spectra using a variety of partitions or "cuts" of the Hilbert space, including two distinct real-space cuts and a momentum-space cut. Our results show the Kugel-Khomski model possesses a number of new features not previously encountered in studies of the entanglement spectra. Notably, we find robust gaps in the entanglement spectra for both gapped and gapless phases with the orbital partition, and show these are not connected to each other. We observe the counting of the low-lying entanglement eigenvalues shows that the "virtual edge" picture which equates the low-energy Hamiltonian of a virtual edge, here one gapless leg of a two-leg ladder, to the "low-energy" entanglement Hamiltonian breaks down for this model, even though the equivalence has been shown to hold for similar cut in a large class of closely related models. In addition, we show that a momentum space cut in the gapless phase leads to qualitative differences in the entanglement spectrum when compared with the same cut in the gapless spin-1/2 Heisenberg spin chain. We emphasize the new information content in the entanglement spectra compared to the entanglement entropy, and using quantum entanglement present a refined phase diagram of the model. Using analytical arguments, exploiting various symmetries of the model, and applying arguments of adiabatic continuity from two exactly solvable points of the model, we are also able to prove several results regarding the structure of the low-lying entanglement eigenvalues.

cond-mat.str-el↗

arXiv2013

Topological phases in layered pyrochlore oxide thin films along the [111] direction

We theoretically study a multi-band Hubbard model of pyrochlore oxides of the form A$_2$B$_2$O$_7$, where B is a heavy transition metal ion with strong spin-orbit coupling, in a thin film geometry orientated along the [111] direction. Along this direction, the pyrochlore lattice consists of alternating kagome and triangular lattice planes of B ions. We consider a single kagome layer, a bilayer, and the two different trilayers. As a function of the strength of the spin-orbit coupling, the direct and indirect $d$-orbital hopping, and the band filling, we identify a number of scenarios where a non-interacting time-reversal invariant Z$_2$ topological phase is expected and we suggest some candidate materials. We study the interactions in the half-filled $d$-shell within Hatree-Fock theory and identify parameter regimes where a zero magnetic field Chern insulator with Chern number $\pm1$ can be found. The most promising geometries for topological phases appear to be the bilayer which supports both a Z$_2$ topological insulator and a Chern insulator, and the triangular-kagome-triangular trilayer which supports a relatively robust Chern insulator phase.

cond-mat.str-el↗

arXiv2012

Unusual magnetic phases in the strong interaction limit of two-dimensional topological band insulators in transition metal oxides

The expected phenomenology of non-interacting topological band insulators (TBI) is now largely theoretically understood. However, the fate of TBIs in the presence of interactions remains an active area of research with novel, interaction-driven topological states possible, as well as new exotic magnetic states. In this work we study the magnetic phases of an exchange Hamiltonian arising in the strong interaction limit of a Hubbard model on the honeycomb lattice whose non-interacting limit is a two-dimensional TBI recently proposed for the layered heavy transition metal oxide compound, (Li,Na)$_2$IrO$_3$. By a combination of analytical methods and exact diagonalization studies on finite size clusters, we map out the magnetic phase diagram of the model. We find that strong spin-orbit coupling can lead to a phase transition from an antiferromagnetic Neél state to a spiral or stripy ordered state. We also discuss the conditions under which a quantum spin liquid may appear in our model, and we compare our results with the different but related Kitaev-Heisenberg-$J_2$-$J_3$ model which has recently been studied in a similar context.

cond-mat.str-el↗