arXiv subjects

Robert Triebl

Publications and source records attributed to Robert Triebl.

5 recordsLinked to original sources

arXiv2018

Spin-orbit coupling and correlations in three-orbital systems

We investigate the influence of spin-orbit coupling $λ$ in strongly-correlated multiorbital systems that we describe by a three-orbital Hubbard-Kanamori model on a Bethe lattice. We solve the problem at all integer fillings $N$ with the dynamical mean-field theory using the continuous-time hybridization expansion Monte Carlo solver. We investigate how the quasiparticle renormalization $Z$ varies with the strength of spin-orbit coupling. The behavior can be understood for all fillings except $N=2$ in terms of the atomic Hamiltonian (the atomic charge gap) and the polarization in the $j$-basis due to spin-orbit induced changes of orbital degeneracies and the associated kinetic energy. At $N=2$, $λ$ increases $Z$ at small $U$ but suppresses it at large $U$, thus eliminating the characteristic Hund's metal tail in $Z(U)$. We also compare the effects of the spin-orbit coupling to the effects of a tetragonal crystal field. Although this crystal field also lifts the orbital degeneracy, its effects are different, which can be understood in terms of the different form of the interaction Hamiltonian expressed in the respective diagonal single-particle basis.

cond-mat.str-el↗

arXiv2018

Dynamical Mean-Field Theory on the Real-Frequency Axis: p-d Hybridizations and Atomic Physics in SrMnO$_3$

We investigate the electronic structure of SrMnO$_3$ with Density Functional Theory (DFT) plus Dynamical Mean-Field Theory (DMFT). Within this scheme the selection of the correlated subspace and the construction of the corresponding Wannier functions is a crucial step. Due to the crystal field splitting of the Mn-$3d$ orbitals and their separation from the O-2$p$ bands, SrMnO$_3$ is a material where on first sight a 3-band $d$-only model should be sufficient. However, in the present work we demonstrate that the resulting spectrum is considerably influenced by the number of correlated orbitals and the number of bands included in the Wannier function construction. For example, in a $d$-$dp$ model we observe a splitting of the \tg lower Hubbard band into a more complex spectral structure, not observable in $d$-only models. To illustrate these high-frequency differences we employ the recently developed Fork Tensor Product State (FTPS) impurity solver, as it provides the necessary spectral resolution on the real-frequency axis. We find that the spectral structure of a 5-band $d$-$dp$ model is in good agreement with PES and XAS experiments. Our results demonstrate that the FTPS solver is capable of performing full 5-band DMFT calculations directly on the real-frequency axis.

cond-mat.str-el↗

arXiv2017

Maximum entropy formalism for the analytic continuation of matrix-valued Green's functions

We present a generalization of the maximum entropy method to the analytic continuation of matrix-valued Green's functions. To treat off-diagonal elements correctly based on Bayesian probability theory, the entropy term has to be extended for spectral functions that are possibly negative in some frequency ranges. In that way, all matrix elements of the Green's function matrix can be analytically continued; we introduce a computationally cheap element-wise method for this purpose. However, this method cannot ensure important constraints on the mathematical properties of the resulting spectral functions, namely positive semidefiniteness and Hermiticity. To improve on this, we present a full matrix formalism, where all matrix elements are treated simultaneously. We show the capabilities of these methods using insulating and metallic dynamical mean-field theory (DMFT) Green's functions as test cases. Finally, we apply the methods to realistic material calculations for LaTiO$_3$, where off-diagonal matrix elements in the Green's function appear due to the distorted crystal structure.

cond-mat.str-el↗

arXiv2017

Fork Tensor Product States - Efficient Three Orbital Real Time DMFT Solver

We present a tensor network especially suited for multi-orbital Anderson impurity models and as an impurity solver for multi-orbital dynamical mean-field theory (DMFT). The solver works directly on the real-frequency axis and yields very high spectral resolution at all frequencies. We use a large number $\left(\mathcal{O}(100)\right)$ of bath sites, and therefore achieve an accurate representation of the bath. The solver can treat full rotationally invariant interactions with reasonable numerical effort. We show the efficiency and accuracy of the method by a benchmark for the testbed material SrVO$_3$. There we observe multiplet structures in the high-energy spectrum which are almost impossible to resolve by other multi-orbital methods. The resulting structure of the Hubbard bands can be described as a broadened atomic spectrum with rescaled interaction parameters. Additional features emerge when $U$ is increased. The impurity solver offers a new route to the calculation of precise real-frequency spectral functions of correlated materials.

cond-mat.str-el↗

arXiv2016

Topological insulator on honeycomb lattices and ribbons without inversion symmetry

We study the Kane-Mele-Hubbard model with an additional inversion-symmetry-breaking term. Using the topological Hamiltonian approach, we calculate the $\mathbb{Z}_2$ invariant of the system as function of spin-orbit coupling, Hubbard interaction $U$, and inversion-symmetry-breaking on-site potential. The phase diagram calculated in that way shows that, on the one hand, a large term of the latter kind destroys the topological non-trivial state. On the other hand, however, this inversion-symmetry-breaking field can enhance the topological state, since for moderate values the transition from the non-trivial topological to the trivial Mott insulator is pushed to larger values of interaction $U$. This feature of an enhanced topological state is also found on honeycomb ribbons. With inversion symmetry, the edge of the zigzag ribbon is magnetic for any value of $U$. This magnetic moment destroys the gapless edge mode. Lifting inversion symmetry allows for a finite region in interaction strength $U$ below which gapless edge modes exist.

cond-mat.str-el↗