arXiv subjects

M. Aichhorn

Publications and source records attributed to M. Aichhorn.

At least 19 recordsLinked to original sources

arXiv2024

Nevanlinna Analytic Continuation for Migdal-Eliashberg Theory

In this work, we present a method to reconstruct real-frequency properties from analytically continued causal Green's functions within the framework of Migdal-Eliashberg (ME) theory for superconductivity. ME theory involves solving a set of coupled equations self-consistently in imaginary frequency space, but to obtain experimentally measurable properties like the spectral function and quasiparticle density of states, it is necessary to perform an analytic continuation to real frequency space. Traditionally, the ME Green's function is decomposed into three fundamental complex functions, which are analytically continued independently. However, these functions do not possess the causal properties of Green's functions, complicating or even preventing the application of standard methods such as Maximum Entropy. Our approach overcomes these challenges, enabling the use of various analytic continuation techniques that were previously impractical. We demonstrate the effectiveness of this method by combining it with Nevanlinna analytic continuation to achieve accurate real-frequency results for ME theory, which are directly comparable to experimental data, with applications highlighted for the superconductors MgB$_2$ and LaBeH$_8$.

cond-mat.supr-con↗

arXiv2023

Composition-driven Mott transition within SrTi$_{\rm 1-x}$V$_{\rm x}$O$_3$

The last few decades has seen the rapid growth of interest in the bulk perovskite-type transition metal oxides SrVO$_3$ and SrTiO$_3$. The electronic configuration of these perovskites differs by one electron associated to the transition metal species which gives rise to the drastically different electronic properties. Therefore, it is natural to look into how the electronic structure transitions between these bulk structures by using doping. Measurements of the substitutional doped SrTi$_{\rm 1-x}$V$_{\rm x}$O$_3$ shows an metal-insulator transition (MIT) as a function of doping. By using supercell density functional theory with dynamical mean field theory (DFT+DMFT), we show that the MIT is indeed the result of the combination of local electron correlation effects (Mott physics) within the t$_{\rm 2g}$ orbitals and the atomic site configuration of the transition metals which may indicate dependence on site disorder. SrTi$_{\rm 1-x}$V$_{\rm x}$O$_3$ may be an ideal candidate for benchmarking cutting-edge Mott-Anderson models of real systems. We show that applying an effective external perturbation on SrTi$_{\rm 1-x}$V$_{\rm x}$O$_3$ can switch the system between the insulating and metallic phase, meaning this is a bulk system with the potential use in Mott electronic devices.

cond-mat.str-el↗

arXiv2021

Wavefunctions, electronic localization and bonding properties for correlated materials beyond the Kohn-Sham formalism

Many-body theories such as dynamical mean field theory (DMFT) have enabled the description of the electron exchange-correlation interactions that are missing in current density functional theory (DFT) calculations. However, there has been relatively little focus on the wavefunctions from these theories. We present the methodology of the newly developed Elk-TRIQS interface and how to calculate the DFT with DMFT (DFT+DMFT) wavefunctions, which can be used to calculate DFT+DMFT wavefunction dependent quantities. We illustrate this by calculating the electron localized function (ELF) in monolayer SrVO$_3$ and CaFe$_2$As$_2$, which provides a means of visualizing their chemical bonds. Monolayer SrVO$_3$ ELFs are sensitive to the charge redistribution between the DFT, one-shot DFT+DMFT and fully charge self-consistent DFT+DMFT calculations. In both tetragonal and collapsed tetragonal CaFe$_2$As$_2$ phases, the ELF changes weakly with correlation induced charge redistribution of the hybridized As-p and Fe-d states. Nonetheless, the interlayer As-As bond in the collapsed tetragonal structure is robust to the changes at and around the Fermi level.

cond-mat.str-el↗

arXiv2020

Quantum Confinement Induced Metal-Insulator Transition in Strongly Correlated Quantum Wells of SrVO$_3$ Superlattice

Dynamical mean-field theory (DMFT) has been employed in conjunction with density functional theory (DFT+DMFT) to investigate the metal-insulator transition (MIT) of strongly correlated $3d$ electrons due to quantum confinement. We shed new light on the microscopic mechanism of the MIT and previously reported anomalous subband mass enhancement, both of which arise as a direct consequence of the quantization of V $xz(yz)$ states in the SrVO$_3$ layers. We therefore show that quantum confinement can sensitively tune the strength of electron correlations, leading the way to applying such approaches in other correlated materials.

cond-mat.str-el↗

arXiv2016

Direct observation of dispersive lower Hubbard band in iron-based superconductor FeSe

Electronic correlations were long suggested not only to be responsible for the complexity of many novel materials, but also to form essential prerequisites for their intriguing properties. Electronic behavior of iron-based superconductors is far from conventional, while the reason for that is not yet understood. Here we present a combined study of the electronic spectrum in the iron-based superconductor FeSe by means of angle-resolved photoemission spectroscopy (ARPES) and dynamical mean field theory (DMFT). Both methods in unison reveal strong deviations of the spectrum from single-electron approximation for the whole 3$d$ band of iron: not only the well separated coherent and incoherent parts of the spectral weight are observed, but also a noticeable dispersion of the lower Hubbard band (LHB) is clearly present. This way we demonstrate correlations of the most puzzling intermediate coupling strength in iron superconductors.

cond-mat.supr-con↗

arXiv2014

Fate of the false Mott-Hubbard transition in two dimensions

We have studied the impact of non-local electronic correlations at all length scales on the Mott-Hubbard metal-insulator transition in the unfrustrated two-dimensional Hubbard model. Combining dynamical vertex approximation, lattice quantum Monte-Carlo and variational cluster approximation, we demonstrate that scattering at long-range fluctuations, i.e., Slater-like paramagnons, opens a spectral gap at weak-to-intermediate coupling -- irrespectively of the preformation of localized or short-ranged magnetic moments. This is the reason, why the two-dimensional Hubbard model is insulating at low enough temperatures for any (finite) interaction and no Mott-Hubbard transition is observed.

cond-mat.str-el↗

arXiv2014

Cooperative effects of Jahn-Teller distortion, magnetism and Hund's coupling in the insulating phase of BaCrO$_3$

We employ a combination of density functional theory and dynamical mean-field theory to investigate the electronic structure of the recently synthesized insulator BaCrO$_3$. Our calculations show that Hund's coupling is responsible for strong correlation effects, which are however not sufficient to turn the system insulating. A finite Jahn-Teller distortion lifting the orbital degeneracy is necessary to stabilize an insulating state with orbital ordering and consequent magnetic ordering.

cond-mat.str-el↗

arXiv2012

Origin of the high Neel temperature in SrTcO3

We investigate the origin of the high Neel temperature recently found in Tc perovskites. The electronic structure in the magnetic state of SrTcO3 and its 3d analogue SrMnO3 is calculated within a framework combining band-structure and many-body methods. In agreement with experiment, the Neel temperature of SrTcO3 is found to be four times larger than that of SrMnO3. We show that this is because the Tc-compound lies on the verge of the itinerant-to-localized transition, and also has a larger bandwidth, while the Mn-compound lies deeper into the localized side. For SrTcO3 we predict that the Neel temperature depends weakly on applied pressure, in clear violation of Bloch's rule, signaling the complete breakdown of the localized picture.

cond-mat.str-el↗

arXiv2012

Importance of correlation effects in hcp iron revealed by a pressure-induced electronic topological transition

We discover that hcp phases of Fe and Fe0.9Ni0.1 undergo an electronic topological transition at pressures of about 40 GPa. This topological change of the Fermi surface manifests itself through anomalous behavior of the Debye sound velocity, c/a lattice parameter ratio and Mössbauer center shift observed in our experiments. First-principles simulations within the dynamic mean field approach demonstrate that the transition is induced by many-electron effects. It is absent in one-electron calculations and represents a clear signature of correlation effects in hcp Fe.

cond-mat.mtrl-sci↗

arXiv2012

Polariton Mott insulator with trapped ions or circuit QED

We consider variants of the Jaynes-Cummings-Hubbard model of lattice polaritons, taking into account next-nearest-neighbor, diagonal and long-range photon hopping in one and two dimensions. These models are relevant for potential experimental realizations of polariton Mott insulators based on trapped ions or microwave stripline resonators. We obtain the Mott-superfluid phase boundary and calculate excitation spectra in the Mott phase using numerical and analytical methods. Including the additional hopping terms leads to a larger Mott phase in the case of trapped ions, and to a smaller Mott phase in the case of stripline resonators, compared to the original model with nearest-neighbor hopping only. The critical hopping for the transition changes by up to about 50 percent in one dimension, and by up to about 20 percent in two dimensions. In contrast, the excitation spectra remain largely unaffected.

cond-mat.str-el↗

arXiv2011

Dynamical critical exponent of the Jaynes-Cummings-Hubbard model

An array of high-Q electromagnetic resonators coupled to qubits gives rise to the Jaynes-Cummings-Hubbard model describing a superfluid to Mott insulator transition of lattice polaritons. From mean-field and strong coupling expansions, the critical properties of the model are expected to be identical to the scalar Bose-Hubbard model. A recent Monte Carlo study of the superfluid density on the square lattice suggested that this does not hold for the fixed-density transition through the Mott lobe tip. Instead, mean-field behavior with a dynamical critical exponent z=2 was found. We perform large-scale quantum Monte Carlo simulations to investigate the critical behavior of the superfluid density and the compressibility. We find z=1 at the tip of the insulating lobe. Hence the transition falls in the 3D XY universality class, analogous to the Bose-Hubbard model.

cond-mat.str-el↗

arXiv2010

Significant reduction of electronic correlations upon isovalent Ru substitution of BaFe2As2

We present a detailed investigation of Ba(Fe0.65Ru0.35)2As2 by transport measurements and Angle Resolved photoemission spectroscopy. We observe that Fe and Ru orbitals hybridize to form a coherent electronic structure and that Ru does not induce doping. The number of holes and electrons, deduced from the area of the Fermi Surface pockets, are both about twice larger than in BaFe2As2. The contribution of both carriers to the transport is evidenced by a change of sign of the Hall coefficient with decreasing temperature. Fermi velocities increase significantly with respect to BaFe2As2, suggesting a significant reduction of correlation effects. This may be a key to understand the appearance of superconductivity at the expense of magnetism in undoped iron pnictides.

cond-mat.supr-con↗

arXiv2010

The 3-Band Hubbard-Model versus the 1-Band Model for the high-Tc Cuprates: Pairing Dynamics, Superconductivity and the Ground-State Phase Diagram

One central challenge in high-$T_c$ superconductivity (SC) is to derive a detailed understanding for the specific role of the $Cu$-$d_{x^2-y^2}$ and $O$-$p_{x,y}$ orbital degrees of freedom. In most theoretical studies an effective one-band Hubbard (1BH) or t-J model has been used. Here, the physics is that of doping into a Mott-insulator, whereas the actual high-$T_c$ cuprates are doped charge-transfer insulators. To shed light on the related question, where the material-dependent physics enters, we compare the competing magnetic and superconducting phases in the ground state, the single- and two-particle excitations and, in particular, the pairing interaction and its dynamics in the three-band Hubbard (3BH) and 1BH-models. Using a cluster embedding scheme, i.e. the variational cluster approach (VCA), we find which frequencies are relevant for pairing in the two models as a function of interaction strength and doping: in the 3BH-models the interaction in the low- to optimal-doping regime is dominated by retarded pairing due to low-energy spin fluctuations with surprisingly little influence of inter-band (p-d charge) fluctuations. On the other hand, in the 1BH-model, in addition a part comes from "high-energy" excited states (Hubbard band), which may be identified with a non-retarded contribution. We find these differences between a charge-transfer and a Mott insulator to be renormalized away for the ground-state phase diagram of the 3BH- and 1BH-models, which are in close overall agreement, i.e. are "universal". On the other hand, we expect the differences - and thus, the material dependence to show up in the "non-universal" finite-T phase diagram ($T_c$-values).

cond-mat.supr-con↗

arXiv2010

Theory of two-particle excitations and the magnetic susceptibility in high-Tc cuprate superconductors

Two-particle (2-p) excitations such as spin and charge excitations play a key role in high-Tc cuprate superconductors (HTSC). On the basis of a parameter-free theory, which extends the Variational Cluster Approach (a recently developed embedded cluster method) to 2-p excitations, the magnetic excitations of HTSC are shown to be reproduced for a Hubbard model within the relevant strong-coupling regime. In particular, the resonance mode in the underdoped regime, its intensity and "hour-glass" dispersion are in good overall agreement with experiments.

cond-mat.str-el↗

arXiv2009

Momentum-resolved single-particle spectral function for TiOCl from a combination of density functional and variational cluster calculations

We present results for the momentum-resolved single-particle spectral function of the low-dimensional system TiOCl in the insulating state, obtained by a combination of ab initio Density Functional Theory (DFT) and Variational Cluster (VCA) calculations. This approach allows to combine a realistic band structure and a thorough treatment of the strong correlations. We show that it is important to include a realistic two-dimensional band structure of TiOCl into the effective strongly-correlated models in order to explain the spectral weight behavior seen in angle-resolved photoemission (ARPES) experiments. In particular, we observe that the effect of the interchain couplings is a considerable redistribution of the spectral weight around the Gamma point from higher to lower binding energies as compared to a purely one-dimensional model treatment. Hence, our results support a description of TiOCl as a two-dimensional compound with strong anisotropy and also set a benchmark on the spectral features of correlated coupled-chain systems.

cond-mat.str-el↗

arXiv2009

Phase diagram and single-particle spectrum of CuO$_2$ layers within a variational cluster approach to the 3-band Hubbard model

We carry out a detailed numerical study of the three-band Hubbard model in the underdoped region both in the hole- as well as in the electron-doped case by means of the variational cluster approach. Both the phase diagram and the low-energy single-particle spectrum are very similar to recent results for the single-band Hubbard model with next-nearest-neighbor hoppings. In particular, we obtain a mixed antiferromagnetic+superconducting phase at low doping with a first-order transition to a pure superconducting phase accompanied by phase separation. In the single-particle spectrum a clear Zhang-Rice singlet band with an incoherent and a coherent part can be seen, in which holes enter upon doping around $(π/2,π/2)$. The latter is very similar to the coherent quasi-particle band crossing the Fermi surface in the single-band model. Doped electrons go instead into the upper Hubbard band, first filling the regions of the Brillouin zone around $(π,0)$. This fact can be related to the enhanced robustness of the antiferromagnetic phase as a function of electron doping compared to hole doping.

cond-mat.str-el↗

arXiv2007

Phase separation and competition of superconductivity and magnetism in the two-dimensional Hubbard model: From strong to weak coupling

Cooperation and competition between the antiferromagnetic, d-wave superconducting and Mott-insulating states are explored for the two-dimensional Hubbard model including nearest and next-nearest-neighbor hoppings at zero temperature. Using the variational cluster approach with clusters of different shapes and sizes up to 10 sites, it is found that the doping-driven transition from a phase with microscopic coexistence of antiferromagnetism and superconductivity to a purely superconducting phase is discontinuous for strong interaction and accompanied by phase separation. At half-filling the system is in an antiferromagnetic Mott-insulating state with vanishing charge compressibility. Upon decreasing the interaction strength U below a certain critical value of roughly U=4 (in units of the nearest-neighbor hopping), however, the filling-dependent magnetic transition changes its character and becomes continuous. Phase separation or, more carefully, the tendency towards the formation of inhomogeneous states disappears. This critical value is in contrast to previous studies, where a much larger value was obtained. Moreover, we find that the system at half-filling undergoes the Mott transition from an insulator to a state with a finite charge compressibility at essentially the same value. The weakly correlated state at half-filling exhibits superconductivity microscopically admixed to the antiferromagnetic order. This scenario suggests a close relation between phase separation and the Mott-insulator physics.

cond-mat.str-el↗

arXiv2007

The superconducting gap in the Hubbard model and the two gap energy scales in high-Tc cuprates

Recent excperiments (ARPES, Raman) suggest the presence of two distinct energy gaps in high-Tc superconductors (HTSC), exhibiting different doping dependences. Results of a variational cluster approach to the superconducting state of the two-dimensional Hubbard model are presented which show that this model qualitatively describes this gap dichotomy: One gap (antinodal) increases with less doping, a behavior long considered as reflecting the general gap behavior of the HTSC. On the other hand, the near-nodal gap does even slightly decrease with underdoping. An explanation of this unexpected behavior is given which emphasizes the crucial role of spin fluctuations in the pairing mechanism.

cond-mat.str-el↗