arXiv subjects

S. Biermann

Publications and source records attributed to S. Biermann.

At least 19 recordsLinked to original sources

arXiv2023

Coexistence of $s$-wave superconductivity and phase separation in the half-filled extended Hubbard model with attractive interactions

Understanding competing instabilities in systems with correlated fermions remains one of the holy grails of modern condensed matter physics. Among the fermionic lattice models used to this effect, the extended Hubbard model occupies a prime place due to the potential relevance of its repulsive and attractive versions for both electronic materials and artificial systems. Using the recently introduced multi-channel fluctuating field approach, we address the interplay of charge density wave, $s$-wave superconductivity, and phase separation fluctuations in the attractive extended Hubbard model. Despite of the fact that this model has been intensively studied for decades, our novel approach has allowed us to identify a novel phase that is characterised by the coexistence of $s$-wave superconductivity and phase separation. Our findings resonate with previous observations of interplaying phase separation and superconducting phases in electronic systems, most importantly in high-temperature superconductors.

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arXiv2022

Multi-channel fluctuating field approach to competing instabilities in interacting electronic systems

Systems with strong electronic Coulomb correlations often display rich phase diagrams exhibiting different ordered phases involving spin, charge, or orbital degrees of freedom. The theoretical description of the interplay of the corresponding collective fluctuations giving rise to this phenomenology remains however a tremendous challenge. Here, we introduce a multi-channel extension of the recently developed fluctuating field approach to competing collective fluctuations in correlated electron systems. The method is based on a variational optimization of a trial action that explicitly contains the order parameters of the leading fluctuation channels. It gives direct access to the free energy of the system, facilitating the distinction between stable and meta-stable phases of the system. We apply our approach to the extended Hubbard model in the weak to intermediate coupling regime where we find it to capture the interplay of competing charge density wave and antiferromagnetic fluctuations with qualitative agreement with more computationally expensive methods. The multi-channel fluctuation field approach thus offers a promising new route for a numerically cheap treatment of the interplay between collective fluctuations in large systems.

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arXiv2022

The $S=1$ dimer system K$_2$Ni(MoO$_4$)$_2$: a candidate for magnon Bose-Einstein condensation

Dimerized quantum magnets provide a unique possibility to investigate Bose-Einstein condensation of magnetic excitations in crystalline systems at low temperature. Here, we model the low-temperature magnetic properties of the recently synthesized spin $S=1$ dimer system K${}_2$Ni(MoO${}_4$)$_2$ and propose it as a new candidate material for triplon and quintuplon condensation. Based on a first principles analysis of its electronic structure, we derive an effective spin-dimer model that we first solve within a mean-field approximation to refine its parameters in comparison to experiment. Finally, the model is solved by employing a numerically exact quantum Monte Carlo technique which leads to magnetic properties in good agreement with experimental magnetization and thermodynamic results. We discuss the emergent spin model of K${}_2$Ni(MoO${}_4$)$_2$ in view of condensation of magnetic excitations in a broad parameter regime. Finally, we comment on a geometrical peculiarity of the proposed model and discuss how it could host a supersolid phase upon structural distortions.

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arXiv2021

Electronic correlations at paramagnetic $(001)$ and $(110)$ NiO surfaces: Charge-transfer and Mott-Hubbard-type gaps at the surface and subsurface of $(110)$ NiO

We explore the interplay of electron-electron correlations and surface effects in the prototypical correlated insulating material, NiO. In particular, we compute the electronic structure, magnetic properties, and surface energies of the $(001)$ and $(110)$ surfaces of paramagnetic NiO using a fully charge self-consistent DFT+DMFT method. Our results reveal a complex interplay between electronic correlations and surface effects in NiO, with the electronic structure of the $(001)$ and $(110)$ NiO surfaces being significantly different from that in bulk NiO. We obtain a sizeable reduction of the band gap at the surface of NiO, which is most significant for the $(110)$ NiO surface. This suggests a higher catalytic activity of the $(110)$ NiO surface than that of the $(001)$ NiO one. Our results reveal a charge-transfer character of the $(001)$ and $(110)$ surfaces of NiO. Most notably, for the $(110)$ NiO surface we observe a remarkable electronic state characterized by an alternating charge-transfer and Mott-Hubbard character of the band gap in the surface and subsurface NiO layers, respectively. This novel form of electronic order stabilized by strong correlations is not driven by lattice reconstructions but of purely electronic origin. We notice the importance of orbital-differentiation of the Ni $e_g$ states to characterize the Mott-Hubbard insulating state of the $(001)$ and $(110)$ NiO surfaces. The unoccupied Ni $e_g$ surface states are seen to split from the lower edge of the conduction band to form strongly localized states in the fundamental gap of bulk NiO. Our results for the surface energies of the $(001)$ and $(110)$ NiO surfaces show that the $(001)$ facet of NiO has significantly lower energy. This implies that the relative stability of different surfaces, at least from a purely energetic point of view, does not depend on the presence or absence of magnetic order in NiO.

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arXiv2019

Pronounced 2/3 magnetization plateau in a frustrated $S$ = 1 isolated spin-triangle compound: Interplay between Heisenberg and biquadratic exchange interactions

We report the synthesis and characterization of a new quantum magnet [2-[Bis(2-hydroxybenzyl)aminomethyl]pyridine]Ni(II)-trimer (BHAP-Ni3) in single-crystalline form. Our combined experimental and theoretical investigations reveal an exotic spin state that stabilizes a robust 2/3 magnetization plateau between 7 and 20 T in an external magnetic field. AC-susceptibility measurements show the absence of any magnetic order/glassy state down to 60 mK. The magnetic ground state is disordered and specific-heat measurements reveal the gapped nature of the spin excitations. Most interestingly, our theoretical modeling suggests that the 2/3 magnetization plateau emerges due to the interplay between antiferromagnetic Heisenberg and biquadratic exchange interactions within nearly isolated spin $S$ = 1 triangles.

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arXiv2018

Doping induced site-selective Mott insulating phase in LaFeO$_3$

Tailoring transport properties of strongly correlated electron systems in a controlled fashion counts among the dreams of materials scientists. In copper oxides, varying the carrier concentration is a tool to obtain high-temperature superconducting phases. In manganites, doping results in exotic physics such as insulator-metal transitions (IMT), colossal magnetoresistance (CMR), orbital- or charge-ordered (CO) or charge-disproportionate (CD) states. In most oxides, antiferromagnetic order and charge-disproportionation are asssociated with insulating behavior. Here we report the realization of a unique physical state that can be induced by Mo doping in LaFeO$_3$: the resulting metallic state is a site-selective Mott insulator where itinerant electrons evolving in low-energy Mo states coexist with localized carriers on the Fe sites. In addition, a local breathing-type lattice distortion induces charge disproportionation on the latter, without destroying the antiferromagnetic order. A state, combining antiferromangetism, metallicity and CD phenomena is rather rare in oxides and may be of utmost significance for future antiferromagnetic memory devices.

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arXiv2016

Pressure dependence of dynamically screened Coulomb interactions in NiO: Effective Hubbard, Hund, intershell and intersite components

In this work, we report the pressure dependence of the effective Coulomb interaction parameters (Hubbard U) in paramagnetic NiO within the constrained random phase approximation (cRPA). We consider five different low energy models starting from the most expensive one that treats both Ni-d and O-p states as correlated orbitals (dp-dp model) to the smallest possible two-orbital model comprising the eg states only (eg-eg model). We find that in all the considered models, the bare interactions are not very sensitive to the compression. However the partially screened interaction parameters show an almost linear increment as a function of compression, resulting from the substantial weakening of screening effects upon compression. This counterintuitive trend is explained from the specific characteristic changes of the basic electronic structure of this system. We further calculate the nearest neighbor inter-site d-d interaction terms which also show substantial enhancement due to compression. Our results for both the experimental and highly compressed structures reveal that the frequency dependence of the partially screened interactions can not be ignored in a realistic modeling of NiO. We also find that the computed interaction parameters for the antiferromagnetic NiO are almost identical to their paramagnetic counter parts.

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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.

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arXiv2016

Experimental evidence for the importance of Hund's exchange interaction for the incoherence of the charge carriers in iron-based superconductors

Angle-resolved photoemission spectroscopy (ARPES) is used to study the scattering rates of charge carriers from the hole pockets near Gamma in the iron-based high-Tc hole doped superconductors KxBa1-xFe2As2 x=0.4 and KxEu1-xFe2As2 x=0.55$ and the electron doped compound Ba(Fe1-xCox)2As2 x=0.075. The scattering rate for any given band is found to depend linearly on energy, indicating a non-Fermi liquid regime. The scattering rates in the hole-doped compound are considerably larger than those in the electron-doped compounds. In the hole-doped systems the scattering rate of the charge carriers of the inner hole pocket is about three times bigger than the binding energy indicating that the spectral weight is heavily incoherent. The strength of the scattering rates and the difference between electron and hole doped compounds signals the importance of Hund's exchange coupling for correlation effects in these iron-based high-Tc superconductors. The experimental results are in qualitative agreement with theoretical calculations in the framework of combined density functional dynamical mean-field theory.

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arXiv2016

ARPES observation of Mn-pnictide hybridization and negligible band structure renormalization in BaMn$_2$As$_2$ and BaMn$_2$Sb$_2$

We performed an angle-resolved photoemission spectroscopy study of BaMn$_2$As$_2$ and BaMn$_2$Sb$_2$, which are isostructural to the parent compound BaFe$_2$As$_2$ of the 122 family of ferropnictide superconductors. We show the existence of a strongly $k_z$-dependent band gap with a minimum at the Brillouin zone center, in agreement with their semiconducting properties. Despite the half-filling of the electronic 3$d$ shell, we show that the band structure in these materials is almost not renormalized from the Kohn-Sham bands of density functional theory. Our photon energy dependent study provides evidence for Mn-pnictide hybridization, which may play a role in tuning the electronic correlations in these compounds.

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arXiv2016

Angle-resolved spectroscopy study of Ni-based superconductor SrNi$_2$As$_2$

We performed an angle-resolved photoemission spectroscopy study of the Ni-based superconductor SrNi$_2$As$_2$. Electron and hole Fermi surface pockets are observed, but their different shapes and sizes lead to very poor nesting conditions. The experimental electronic band structure of SrNi$_2$As$_2$ is in good agreement with first-principles calculations after a slight renormalization (by a factor 1.1), confirming the picture of Hund's exchange-dominated electronic correlations decreasing with increasing filling of the $3d$ shell in the Fe-, Co- and Ni-based compounds. These findings emphasize the importance of Hund's coupling and $3d$-orbital filling as key tuning parameters of electronic correlations in transition metal pnictides.

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arXiv2015

Direct spectroscopic evidence for completely filled Cu $3d$ shell in BaCu$_2$As$_2$ and $\alpha$-BaCu$_2$Sb$_2$

We use angle-resolved photoemission spectroscopy to extract the band dispersion and the Fermi surface of BaCu$_2$As$_2$ and $\alpha$-BaCu$_2$Sb$_2$. While the Cu $3d$ bands in both materials are located around 3.5 eV below the Fermi level, the low-energy photoemission intensity mainly comes from As $4p$ states, suggesting a completely filled Cu $3d$ shell. The splitting of the As $3d$ core levels and the lack of pronounced three-dimensionality in the measured band structure of BaCu$_2$As$_2$ indicate a surface state likely induced by the cleavage of this material in the collapsed tetragonal phase, which is consistent with our observation of a Cu$^{+1}$ oxydation state. However, the observation of Cu states at similar energy in $\alpha$-BaCu$_2$Sb$_2$ without the pnictide-pnictide interlayer bonding characteristic of the collapsed tetragonal phase suggests that the short interlayer distance in BaCu$_2$As$_2$ follows from the stability of the Cu$^{+1}$ rather than the other way around. Our results confirm the prediction that BaCu$_2$As$_2$ is an $sp$ metal with weak electronic correlations.

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arXiv2015

Tuning electronic correlations in transition metal pnictides: chemistry beyond the valence count

The effects of electron-electron correlations on the low-energy electronic structure and their relationship with unconventional superconductivity are central aspects in the research on the iron-based pnictide superconductors. Here we use soft X-ray angle-resolved photoemission spectroscopy (SX-ARPES) to study how electronic correlations evolve in different chemically substituted iron pnictides. We find that correlations are intrinsically related to the effective filling of the correlated orbitals, rather than to the filling obtained by valence counting. Combined density functional theory (DFT) and dynamical mean-field theory (DMFT) calculations capture these effects, reproducing the experimentally observed trend in the correlation strength. The occupation-driven trend in the electronic correlation reported in our work supports the recently proposed connection between cuprate and pnictides phase diagrams.

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arXiv2014

Camelback-shaped band reconciles heavy electron behavior with weak electronic Coulomb correlations in superconducting TlNi2Se2

Using high-resolution photoemission spectroscopy and first-principles calculations, we characterize superconducting TlNi$_2$Se$_2$ as a material with weak electronic Coulomb correlations leading to a bandwidth renormalization of 1.4. We identify a camelback-shaped band, whose energetic position strongly depends on the selenium height. While this feature is universal in transition metal pnictides, in TlNi$_2$Se$_2$ it lies in the immediate vicinity of the Fermi level, giving rise to a pronounced van Hove singularity. The resulting heavy band mass resolves the apparent puzzle of a large normal-state specific heat coefficient (Phys. Rev. Lett. 112, 207001) in this weakly correlated compound.

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arXiv2013

Large temperature dependence of the number of carriers in Co-doped BaFe2As2

Using angle-resolved photoemission spectroscopy, we study the evolution of the number of carriers in Ba(Fe(1-x)Cox)2As2 as a function of Co content and temperature. We show that there is a k-dependent energy shift compared to density functional calculations, which is large at low Co contents and low temperatures and reduces the volume of hole and electron pockets by a factor 2. This k-shift becomes negligible at high Co content and could be due to interband charge or spin fluctuations. We further reveal that the bands shift with temperature, changing significantly the number of carriers they contain (up to 50%). We explain this evolution by thermal excitations of carriers among the narrow bands, possibly combined with a temperature evolution of the k-dependent fluctuations.

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arXiv2013

Rare-Earth vs. Heavy Metal Pigments and their Colors from First Principles

Many inorganic pigments contain heavy metals hazardous to health and environment. Much attention has been devoted to the quest for non-toxic alternatives based on rare-earth elements. The computation of colors from first principles is a challenge to electronic structure methods however, especially for materials with localized f-orbitals. Here, starting from atomic positions only, we compute the color of the red pigment cerium fluorosulfide CeSF, as well as of mercury sulfide HgS (classic "vermilion"). Our methodology employs many-body theories to compute the optical absorption, combined with an intermediate length-scale modelization to assess how coloration depends on film thickness, pigment concentration and granularity. We introduce a quantitative criterion for the performance of a pigment. While for HgS this criterion is satisfied due to large transition matrix elements between wide bands, CeSF presents an alternative paradigm: the bright red color is shown to stem from the combined effect of the quasi two-dimensionality and the localized nature of 4f-states. Our work demonstrates the power of modern computational methods, with implications for the theoretical design of materials with specific optical properties.

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arXiv2012

Electronic band structure of BaCo$_{2}$As$_2$: a fully-doped ferropnictide with reduced electronic correlations

We report an angle-resolved photoemission spectroscopy investigation of the Fermi surface and electronic band structure of BaCo$_{2}$As$_2$. Although its quasi-nesting-free Fermi surface differs drastically from that of its Fe-pnictide cousins, we show that the BaCo$_{2}$As$_2$ system can be used as an approximation to the bare unoccupied band structure of the related BaFe$_{2-x}$Co$_x$As$_2$ and Ba$_{1-x}$K$_x$Fe$_2$As$_2$ compounds. However, our experimental results, in agreement with dynamical mean field theory calculations, indicate that electronic correlations are much less important in BaCo$_{2}$As$_2$ than in the ferropnictides. Our findings suggest that this effect is due to the increased filling of the electronic 3$d$ shell in the presence of significant Hund's exchange coupling.

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arXiv2012

Low-energy models for correlated materials: bandwidth renormalization from Coulombic screening

We provide a prescription for constructing Hamiltonians representing the low energy physics of correlated electron materials with dynamically screened Coulomb interactions. The key feature is a renormalization of the hopping and hybridization parameters by the processes that lead to the dynamical screening. The renormalization is shown to be non-negligible for various classes of correlated electron materials. The bandwidth reduction effect is necessary for connecting models to materials behavior and for making quantitative predictions for low-energy properties of solids.

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