arXiv subjects

Ara Go

Publications and source records attributed to Ara Go.

27 records · Page 2Linked to original sources

arXiv2017

Adaptively truncated Hilbert space based impurity solver for dynamical mean-field theory

We present an impurity solver based on adaptively truncated Hilbert spaces. The solver is particularly suitable for dynamical mean-field theory in circumstances where quantum Monte Carlo approaches are ineffective. It exploits the sparsity structure of quantum impurity models, in which the interactions couple only a small subset of the degrees of freedom. We further introduce an adaptive truncation of the particle or hole excited spaces, which enables computations of Green functions with an accuracy needed to avoid unphysical (sign change of imaginary part) self-energies. The method is benchmarked on the one-dimensional Hubbard model.

cond-mat.str-el↗

arXiv2017

Weyl Rings and enhanced susceptibilities in Pyrochlore Iridates: $k\cdot p$ Analysis of Cluster Dynamical Mean-Field Theory Results

We match analytic results to numerical calculations to provide a detailed picture of the metal-insulator and topological transitions found in density functional plus cluster dynamical mean-field calculations of pyrochlore iridates. We discuss the transition from Weyl metal to Weyl semimetal regimes, and then analyse in detail the properties of the Weyl semimetal phase and its evolution into the topologically trivial insulator. The energy scales in the Weyl semimetal phase are found to be very small, as are the anisotropy parameters. The electronic structure can to a good approximation be described as `Weyl rings' and one of the two branches that contributes to the Weyl bands is essentially flat, leading to enhanced susceptibilities. The optical longitudinal and Hall conductivities are determined; the frequency dependence includes pronounced features that reveal the basic energy scales of the Weyl semimetal phase.

cond-mat.str-el↗

arXiv2017

Electron interactions, spin-orbit coupling, intersite correlations in pyrochlore iridates

We perform combined density functional and dynamical mean-field calculations to study the pyrochlore iridates Lu$_2$Ir$_2$O$_7$, Y$_2$Ir$_2$O$_7$ and Eu$_2$Ir$_2$O$_7$. Both single-site and cluster dynamical mean-field calculations are performed and spin-orbit coupling is included. Paramagnetic metallic phases, antiferromagnetic metallic phases with tilted Weyl cones and antiferromagnetic insulating phases are found. The magnetic phases display all-in/all-out magnetic ordering, consistent with previous studies. Unusually for electronically three dimensional materials, the single-site dynamical mean-field approximation fails to reproduce qualitative material trends, predicting in particular that the paramagnetic phase properties of Y$_2$Ir$_2$O$_7$ and Eu$_2$Ir$_2$O$_7$ are almost identical, although in experiments the Y compound has a much higher resistance than the Eu compound. This qualitative failure is attributed to the importance of intersite magnetic correlations in the physics of these materials.

cond-mat.str-el↗

arXiv2015

Imaginary-time matrix product state impurity solver for dynamical mean-field theory

We present a new impurity solver for dynamical mean-field theory based on imaginary-time evolution of matrix product states. This converges the self-consistency loop on the imaginary-frequency axis and obtains real-frequency information in a final real-time evolution. Relative to computations on the real-frequency axis, required bath sizes are much smaller and less entanglement is generated, so much larger systems can be studied. The power of the method is demonstrated by solutions of a three band model in the single and two-site dynamical mean-field approximation. Technical issues are discussed, including details of the method, efficiency as compared to other matrix product state based impurity solvers, bath construction and its relation to real-frequency computations and the analytic continuation problem of quantum Monte Carlo, the choice of basis in dynamical cluster approximation, and perspectives for off-diagonal hybridization functions.

cond-mat.str-el↗

arXiv2015

Spatial Correlations and the Insulating Phase of the High-$T_c$ Cuprates: Insights from a Configuration-Interaction-Based Solver for Dynamical Mean Field Theory

A recently proposed configuration-interaction based impurity solver is used in combination with the single-site and four-site cluster dynamical mean field approximations to investigate the three-band copper oxide model believed to describe the electronic structure of high transition temperature copper-oxide superconductors. Use of the configuration interaction solver enables verification of the convergence of results with respect to the number of bath orbitals. The spatial correlations included in the cluster approximation substantially shift the metal-insulator phase boundary relative to the prediction of the single-site approximation and increase the predicted energy gap of the insulating phase by about 1 eV above the single-site result. Vertex corrections occurring in the four-site approximation act to dramatically increase the value of the optical conductivity near the gap edge, resulting in a better agreement with the data. The calculations reveal two distinct correlated insulating states: the `magnetically correlated insulator', in which nontrivial intersite correlations play an essential role in stabilizing the insulating state, and the strongly correlated insulator, in which local physics suffices. Comparison of the calculations to the data place the cuprates in the magnetically correlated Mott insulator regime.

cond-mat.str-el↗

arXiv2013

Pyrochlore electrons under pressure, heat and field: shedding light on the iridates

We study the finite temperature and magnetic field phase diagram of electrons on the pyrochlore lattice subject to a local repulsion as a model for the pyrochlore iridates. We provide the most general symmetry-allowed Hamiltonian, including next-nearest neighbour hopping, and relate it to a Slater-Koster based Hamiltonian for the iridates. It captures Lifshitz and/or thermal transitions between several phases such as metals, semimetals, topological insulators and Weyl semimetals, and gapped antiferromagnets with different orders. Our results on the charge conductivity, both DC and optical, Hall coefficient, magnetization and susceptibility show good agreement with recent experiments and provide new predictions. As such, our effective model sheds light on the pyrochlore iridates in a unified way.

cond-mat.str-el↗

arXiv2012

Correlation effects on 3D topological phases: from bulk to boundary

Topological phases of quantum matter defy characterization by conventional order parameters but can exhibit quantized electro-magnetic response and/or protected surface states. We examine such phenomena in a model for three-dimensional correlated complex oxides, the pyrochlore iridates. The model realizes interacting topological insulators with and without time-reversal symmetry, and topological Weyl semimetals. We use cellular dynamical mean field theory, a method that incorporates quantum-many-body effects and allows us to evaluate the magneto-electric topological response coefficient in correlated systems. This invariant is used to unravel the presence of an interacting axion insulator absent within a simple mean field study. We corroborate our bulk results by studying the evolution of the topological boundary states in the presence of interactions. Consequences for experiments and for the search for correlated materials with symmetry-protected topological order are given.

cond-mat.str-el↗

arXiv2011

Phase transitions and spectral properties of the ionic Hubbard model in one dimension

The ionic Hubbard model is investigated at half filling at zero temperature. We apply the cellular dynamical mean-field theory to the one-dimensional ionic Hubbard model to compute local quantities such as double occupancy and staggered charge density. Both quantities provide general transition behavior of the model from a band insulating phase to a Mott insulating phase. The renormalized band gap is introduced as an efficient order parameter for the transition from a band insulator. We also present the spectral properties of the ionic Hubbard model, which exhibit characteristic features for both weak and strong interactions.

cond-mat.str-el↗

arXiv2009

Properties of the one-dimensional Hubbard model: cellular dynamical mean-field description

The one-dimensional half-filled Hubbard model is considered at zero temperature within the cellular dynamical mean-field theory (CDMFT). By the computation of the spectral gap and the energy density with various cluster and bath sizes we examine the accuracy of the CDMFT in a systematic way, which proves the accurate description of the one-dimensional systems by the CDMFT with small clusters. We also calculate the spectral weights in a full range of the momentum for various interaction strengths. The results do not only account for the spin-charge separation, but they also reproduce all the features of the Bethe ansatz dispersions, implying that the CDMFT provides an excellent description of the spectral properties of low-dimensional interacting systems.

cond-mat.str-el↗