154 citations · 798 across the 20 of their papers we have counts for
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Kondo screening in Co adatoms with full Coulomb interaction
Angelo Valli, Marc Philipp Bahlke, Alexander Kowalski +3
Using a numerically exact first-principles many-body approach, we revisit the "prototypical" Kondo case of a cobalt impurity on copper. Even though this is considered a well unders…
Reversible magnetic switching of high-spin molecules on a giant Rashba surface
Jens Kügel, Michael Karolak, Andreas Krönlein +3
The quantum mechanical screening of a spin via conduction electrons depends sensitively on the environment seen by the magnetic impurity. A high degree of responsiveness can be obt…
On the origin of the quasi-particle peak in Cr(001) surfaces
L. Peters, D. Jacob, M. Karolak +2
In the spectral density of Cr(001) surfaces a sharp resonance close to the Fermi level is observed in both experiment and theory. For the physical origin of this peak two mechanism…
The interplay between strong correlation and adsorption distances
Marc Philipp Bahlke, Michael Karolak, Carmen Herrmann
Adsorbed transition metal atoms can have partially filled - or -shells due to strong on-site Coulomb interaction. Capturing all effects originating from electron correlation…
Realistic theory of electronic correlations in nanoscopic systems
M. Schüler, S. Barthel, T. Wehling +3
Nanostructures with open shell transition metal or molecular constituents host often strong electronic correlations and are highly sensitive to atomistic material details. This tut…
Local magnetic moments in iron and nickel at ambient and Earth's core conditions
A. Hausoel, M. Karolak, E. Sasioglu +5
Some Bravais lattices have a particular geometry that can slow down the motion of Bloch electrons by pre-localization due to the band-structure properties. Another known source of…
Many-body effects on Cr(001) surfaces: An LDA+DMFT study
M. Schüler, S. Barthel, M. Karolak +5
The electronic structure of the Cr(001) surface with its sharp resonance at the Fermi level is a subject of controversial debate of many experimental and theoretical works. To date…
Correlation-driven charge and spin fluctuations in LaCoO
M. Karolak, M. Izquierdo, S. L. Molodtsov +1
The spin transition in LaCoO has been investigated within the density-functional theory + dynamical mean-field theory formalism using continuous time quantum Monte Carlo. Calcu…
Nickel-Titanium double perovskite: A three-dimensional spin-1 Heisenberg antiferromagnet
Michael Karolak, Martin Edelmann, Giorgio Sangiovanni
The double perovskite is identified as a three-dimensional quantum magnet. By means of Density Functional Theory we demonstrate that this material i…
Excitation spectra of transition metal atoms on the Ag (100) surface controlled by Hund's exchange
S. Gardonio, M. Karolak, T. O. Wehling +5
We report photoemission experiments revealing the valence electron spectral function of Mn, Fe, Co and Ni atoms on the Ag(100) surface. The series of spectra shows splittings of hi…
Orbital Kondo effect in Cobalt-Benzene sandwich molecules
M. Karolak, D. Jacob, A. I. Lichtenstein
We study a Co-benzene sandwich molecule bridging the tips of a Cu nanocontact as a realistic model of correlated molecular transport. To this end we employ a recently developed met…
Spectral functions of isolated Ce adatoms on paramagnetic surfaces
S. Gardonio, T. O. Wehling, L. Petaccia +6
We report photoemission experiments revealing the full valence electron spectral function of Ce adatoms on Ag(111), W(110) and Rh(111) surfaces. A transfer of Ce 4f spectral weight…
General DFT++ method implemented with projector augmented waves: Electronic structure of SrVO and the Mott Transition in CaSrRuO
M. Karolak, T. O. Wehling, F. Lechermann +1
The realistic description of correlated electron systems has taken an important step forward a few years ago as the combination of density functional methods and the dynamical mean…
Double Counting in LDA+DMFT - The Example of NiO
M. Karolak, G. Ulm, T. O. Wehling +3
An intrinsic issue of the LDA+DMFT approach is the so called double counting of interaction terms. How to choose the double-counting potential in a manner that is both physically s…
Nature of the Mott transition in Ca2RuO4
E. Gorelov, M. Karolak, T. O. Wehling +3
We study the origin of the temperature-induced Mott transition in Ca2RuO4. As a method we use the local-density approximation+dynamical mean-field theory. We show the following. (i…