6 papers
Influence of ligand field and correlation on the electronic structure of NiO and CoO from DFT+DMFT calculations
Daniel Mutter, Frank Lechermann, Daniel F. Urban +1
The intriguing physics and rich application potential of strongly correlated first-row transition metal oxide compounds result from the complex interplay of several factors that in…
High-Throughput-Screening Workflow for Predicting Volume Changes by Ion Intercalation in Battery Materials
Aljoscha Felix Baumann, Daniel Mutter, Daniel F. Urban +1
Mechanical stresses and strains developing locally within the microstructure of active ion-battery-electrode materials during charge-discharge cycles can compromise their long-term…
Influence of interstitial Li on the electronic properties of LiCsPbI for photovoltaic and battery applications
Wei Wei, Julian Gebhardt, Daniel F. Urban +2
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…
Spin coherence in strongly coupled spin baths in quasi-two-dimensional layers
Philip Schätzle, Reyhaneh Ghassemizadeh, Daniel F. Urban +5
We investigate the spin-coherence decay of NV-spins interacting with the strongly-coupled bath of nitrogen defects in diamond layers. For thin diamond layers, we demonstrate th…
Diffusion behavior of Li ions in crystalline and amorphous Li-Zr-O and Li-Nb-O phases
Daniel Mutter, Diego A. Pantano, Christian Elsässer +1
Li containing transition metal oxides are known as good ionic conductors. Performing classical molecular dynamics simulations, the diffusion behavior of Li ions is investigated in…
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…