Electronic correlations and superconducting instability in under high pressure

F Lechermann, J Gondolf, S Bötzel, IM Eremin - Physical Review B, 2023 - APS
Motivated by the report of superconductivity in bilayer La 3 Ni 2 O 7 at high pressure, we
examine the interacting electrons in this system. First-principles many-body theory is utilized …

Iron-based binary ferromagnets for transverse thermoelectric conversion

A Sakai, S Minami, T Koretsune, T Chen, T Higo… - Nature, 2020 - nature.com
Thermoelectric generation using the anomalous Nernst effect (ANE) has great potential for
application in energy harvesting technology because the transverse geometry of the Nernst …

Late transition metal oxides with infinite-layer structure: Nickelates versus cuprates

F Lechermann - Physical Review B, 2020 - APS
The correlated electronic structure of the infinite-layer compounds NdNiO 2 and SrCuO 2 at
stoichiometry and with finite hole do** is compared. Key differences are elucidated from …

Multiorbital Processes Rule the Normal State

F Lechermann - Physical Review X, 2020 - APS
The predominant Ni-multiorbital nature of infinite-layer neodynium nickelate at stoichiometry
and with do** is revealed. We investigate the correlated electronic structure of NdNiO 2 at …

Electronic instability, layer selectivity, and Fermi arcs in

F Lechermann, S Bötzel, IM Eremin - Physical Review Materials, 2024 - APS
Using advanced dynamical mean-field theory on a realistic level we study the normal-state
correlated electronic structure of the high-pressure superconductor La 3 Ni 2 O 7 and …

Effect of short-range ordering and grain boundary segregation on shear deformation of CoCrFeNi high-entropy alloys with Al addition

R Babicheva, A Jarlöv, H Zheng, S Dmitriev… - Computational Materials …, 2022 - Elsevier
A method combining molecular dynamics (MD) and Monte Carlo (MC) simulation is used to
analyze the short-range ordering and grain boundary (GB) segregation in the bi-crystals of …
F Lechermann - Physical Review Materials, 2021 - APS
The novel nickelate superconductors of infinite-layer type feature challenging electronic
pecularities in the normal-state phase diagram with do**. Distinct many-body behavior …

From basic properties to the Mott design of correlated delafossites

F Lechermann - npj Computational Materials, 2021 - nature.com
The natural-heterostructure concept realized in delafossites highlights these layered oxides.
While metallic, band-or Mott-insulating character may be associated with individual layers …

Structure and magnetism in bcc-based iron-cobalt alloys

A Díaz-Ortiz, R Drautz, M Fähnle, H Dosch… - Physical Review B …, 2006 - APS
The ordering and magnetic properties of bcc-based iron-cobalt alloys have been
investigated as a function of the atomic composition. The different states of ordering in Fe-Co …