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Charge correlation, doublon-holon binding and screening in the doped Hubbard model
Edin Kapetanović, Guglielmo Nicola Gigante, Malte Schüler +2
Electronic correlations arise from the competition between the electrons' kinetic and Coulomb interaction energy and give rise to a rich phase diagram and many emergent quasipartic…
Downfolding from Ab Initio to Interacting Model Hamiltonians: Comprehensive Analysis and Benchmarking of the DFT+cRPA Approach
Yueqing Chang, Erik G. C. P. van Loon, Brandon Eskridge +8
Model Hamiltonians are regularly derived from first-principles data to describe correlated matter. However, the standard methods for this contain a number of largely unexplored app…
Bypassing the lattice BCS-BEC crossover in strongly correlated superconductors: resilient coherence from multiorbital physics
Niklas Witt, Yusuke Nomura, Sergey Brener +3
Superconductivity emerges from the spatial coherence of a macroscopic condensate of Cooper pairs. Increasingly strong binding and localization of electrons into these pairs comprom…
Ab initio electron-lattice downfolding: potential energy landscapes, anharmonicity, and molecular dynamics in charge density wave materials
Arne Schobert, Jan Berges, Erik G. C. P. van Loon +4
The interplay of electronic and nuclear degrees of freedom presents an outstanding problem in condensed matter physics and chemistry. Computational challenges arise especially for…
Heterogeneous Ta-dichalcogenide bilayer: heavy fermions or doped Mott physics?
Lorenzo Crippa, Hyeonhu Bae, Paul Wunderlich +5
Controlling and understanding electron correlations in quantum matter is one of the most challenging tasks in materials engineering. In the past years a plethora of new puzzling co…
Dynamics and Resilience of the Charge Density Wave in a bilayer kagome metal
Manuel Tuniz, Armando Consiglio, Denny Puntel +22
Long-range electronic order descending from a metallic parent state constitutes a rich playground to study the intricate interplay of structural and electronic degrees of freedom.…
Switching between Mott-Hubbard and Hund physics in moiré quantum simulators
Siheon Ryee, Tim O. Wehling
Mott-Hubbard and Hund electron correlations have been realized thus far in separate classes of materials. Here, we show that a single moiré homobilayer encompasses both kinds of ph…
Electronic correlations and universal long-range scaling in kagome metals
Domenico Di Sante, Bongjae Kim, Werner Hanke +4
We investigate the real-space profile of effective Coulomb interactions in correlated kagome materials. By particularizing to KVSb, CoSnS, FeSn, and NiIn, w…
Downfolding the Su-Schrieffer-Heeger model
Arne Schobert, Jan Berges, Tim Wehling +1
Charge-density waves are responsible for symmetry-breaking displacements of atoms and concomitant changes in the electronic structure. Linear response theories, in particular densi…
Random Phase Approximation for gapped systems: role of vertex corrections and applicability of the constrained random phase approximation
Erik G. C. P. van Loon, Malte Rösner, Mikhail I. Katsnelson +1
The many-body theory of interacting electrons poses an intrinsically difficult problem that requires simplifying assumptions. For the determination of electronic screening properti…
Downfolding approaches to electron-ion coupling: Constrained density-functional perturbation theory for molecules
Erik G. C. P. van Loon, Jan Berges, Tim O. Wehling
Constrained electronic-structure theories enable the construction of effective low-energy models consisting of partially dressed particles. However, the interpretation and physical…
Efficient fluctuation exchange approach to low-temperature spin fluctuations and superconductivity: from the Hubbard model to NaCoOHO
Niklas Witt, Erik G. C. P. van Loon, Takuya Nomoto +2
Superconductivity arises mostly at energy and temperature scales that are much smaller than the typical bare electronic energies. Since the computational effort of diagrammatic man…
Deconfinement of Mott Localized Electrons into Topological and Spin-Orbit Coupled Dirac Fermions
José M. Pizarro, Severino Adler, Karim Zantout +5
The interplay of electronic correlations, spin-orbit coupling and topology holds promise for the realization of exotic states of quantum matter. Models of strongly interacting elec…
Coulomb Engineering of two-dimensional Mott materials
Erik G. C. P. van Loon, Malte Schüler, Daniel Springer +3
Two-dimensional materials can be strongly influenced by their surroundings. A dielectric environment screens and reduces the Coulomb interaction between electrons in the two-dimens…
Single-Co Kondo effect in atomic Cu wires on Cu(111)
Nicolas Néel, Jörg Kröger, Malte Schüler +4
Linear atomic chains containing a single Kondo atom, Co, and several nonmagnetic atoms, Cu, were assembled atom by atom on Cu(111) with the tip of a scanning tunneling microscope.…
Coulomb-Engineered Heterojunctions and Dynamical Screening in Transition Metal Dichalcogenide Monolayers
Christina Steinke, Tim O. Wehling, Malte Rösner
The manipulation of two-dimensional materials via their dielectric environment offers novel opportunities to control electronic as well as optical properties and allows to imprint…
Turbulent hydrodynamics in strongly correlated Kagome metals
Domenico Di Sante, Johanna Erdmenger, Martin Greiter +6
A current challenge in condensed matter physics is the realization of strongly correlated, viscous electron fluids. These fluids are not amenable to the perturbative methods of Fer…
Nonlocal Exchange Interactions in Strongly Correlated Electron Systems
Edin Kapetanović, Malte Schüler, Gerd Czycholl +1
We study the influence of ferromagnetic nonlocal exchange on correlated electrons in terms of a -Hubbard-Heisenberg model and address the interplay of on-site interaction in…
Ab initio phonon self-energies and fluctuation diagnostics of phonon anomalies: Lattice instabilities from Dirac pseudospin physics in transition metal dichalcogenides
Jan Berges, Erik G. C. P. van Loon, Arne Schobert +2
We present an ab initio approach for the calculation of phonon self-energies and their fluctuation diagnostics, which allows us to identify the electronic processes behind phonon a…
Introducing strong correlation effects into graphene by gadolinium intercalation
S. Link, S. Forti, A. Stöhr +11
Exotic ordered ground states driven by electronic correlations are expected to be induced in monolayer graphene when doped to the Van Hove singularity. Such doping levels are reach…
Internal screening and dielectric engineering in magic-angle twisted bilayer graphene
J. M. Pizarro, M. Rösner, R. Thomale +2
Magic-angle twisted bilayer graphene (MA-tBLG) has appeared as a tunable testing ground to investigate the conspiracy of electronic interactions, band structure, and lattice degree…
Thermodynamics of the metal-insulator transition in the extended Hubbard model
M. Schüler, E. G. C. P. van Loon, M. I. Katsnelson +1
In contrast to the Hubbard model, the extended Hubbard model, which additionally accounts for non-local interactions, lacks systemic studies of thermodynamic properties especially…
Bandwidth renormalization due to the intersite Coulomb interaction
Yann in 't Veld, Malte Schüler, Tim Wehling +2
The theory of correlated electrons is currently moving beyond the paradigmatic Hubbard , towards the investigation of intersite Coulomb interactions. Recent investigations have…
Electronic structure of single layer 1T-NbSe: interplay of lattice distortions, non-local exchange, and Mott-Hubbard correlations
E. Kamil, J. Berges, G. Schönhoff +4
Using ab-initio calculations we reveal the nature of the insulating phase recently found experimentally in monolayer 1T-NbSe. We find soft phonon modes in a large parts of the…