5 papers
First-principles study of strain behavior in iron-based fluorides of tungsten bronze type as cathode materials for alkali-ion batteries
A. F. Baumann, D. Mutter, D. F. Urban +1
Mechanical stresses and strains in the microstructure of cathode materials evolving during charge/discharge cycles can reduce the long-term stability of intercalation-type alkali-m…
Coherence properties of NV-center ensembles in diamond coupled to an electron-spin bath
Reyhaneh Ghassemizadeh, Wolfgang Körner, Daniel F. Urban +1
We investigate nitrogen-vacancy center (NV) ensembles in diamond under the influence of strongly-correlated electron-spin baths. We thoroughly calculate the decoherence properties…
Influence of interstitial Li on the electronic properties of LiCsPbI for photovoltaic and battery applications
Wei Wei, Julian Gebhardt, Daniel F. Urban +1
The integrated device of a perovskite solar cell with a Li-ion battery is an innovative solution for decentralized energy storage in smart electronic devices. In this study, we exa…
Theoretical limits of magnetic detection of structural surface defects at the nanometer scale
Wolfgang Körner, Daniel F. Urban, Christian Elsässer
We present a theoretical study on the magnetic signals of structural surface defects like cracks or indents combined with rough surfaces or subsurface inclusions of soft ferromagne…
Variational quantum-algorithm based self-consistent calculations for the two-site DMFT model on noisy quantum computing hardware
Jannis Ehrlich, Daniel Urban, Christian Elsässer
Dynamical Mean Field Theory (DMFT) is one of the powerful computational approaches to study electron correlation effects in solid-state materials and molecules. Its practical appli…