85 citations · 366 across the 19 of their papers we have counts for
14 papers · 1 filter
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…
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…
First-principles analysis of the interplay between electronic structure and volume change in colquiriite compounds during Li intercalation
A. F. Baumann, D. Mutter, D. F. Urban +1
A main source of capacity fading in lithium-ion batteries is the degradation of the active cathode materials caused by the series of volume changes during charge and discharge cycl…
Stability and electronic structure of NV centers at dislocation cores in diamond
Reyhaneh Ghassemizadeh, Wolfgang Körner, Daniel F. Urban +1
We present a density functional theory analysis of the negatively charged nitrogen-vacancy (NV) defect complex located at or close to the core of 30 and 90 partial…
Stability and magnetic properties of grain boundaries in the inverse Heusler phase FeCoGa and in bcc Fe
Daniel F. Urban, Wolfgang Körner, Christian Elsässer
We investigate grain boundaries (GBs) in the cubic inverse Heusler phase FeCoGa by means of first principles calculations based on density functional theory. Besides the energe…
Electrostatic treatment of charged interfaces in classical atomistic simulations
Cong Tao, Daniel Mutter, Daniel F. Urban +1
Artificial electrostatic potentials can be present in supercells constructed for atomistic simulations of surfaces and interfaces in ionic crystals. Treating the ions as point char…
Influence of (N,H)-terminated surfaces on stability, hyperfine structure, and zero-field splitting of NV centers in diamond
Wolfgang Körner, Reyhaneh Ghassemizadeh, Daniel F. Urban +1
We present a density functional theory analysis of the negatively charged nitrogen-vacancy (NV) defect complex in diamond located in the vicinity of (111)- or (100)-oriented su…
Localized Phonon Densities of States at Grain Boundaries in Silicon
Peter Rez, Tara Boland, Christian Elsässer +1
Since it is now possible to record vibrational spectra at nanometer scales in the electron microscope it is of interest to explore whether defects such as dislocations or grain bou…
Defects and Phase Formation in Non-Stoichiometric LaFeO: a Combined Theoretical and Experimental Study
Daniel Mutter, Roland Schierholz, Daniel F. Urban +5
The defect chemistry of perovskite compounds is directly related to the stoichiometry and to the valence states of the transition-metal ions. Defect engineering has become increasi…
Computational Analysis of Composition-Structure-Property-Relationships in NZP-type Materials for Li-Ion Batteries
Daniel Mutter, Daniel F. Urban, Christian Elsässer
Compounds crystallizing in the structure of NaZr(PO) (NZP) are considered as promising materials for solid state electrolytes in Li-ion batteries. Using density functio…
Effects of sublattice symmetry and frustration on ionic transport in garnet solid electrolytes
Boris Kozinsky, Sneha A. Akhade, Pierre Hirel +5
We use rigorous group-theoretic techniques and molecular dynamics to investigate the connection between structural symmetry and ionic conductivity in the garnet family of solid Li-…
The Sigma 13 (10-14) twin in alpha-Al2O3: A model for a general grain boundary
Stefano Fabris, Christian Elsaesser
The atomistic structure and energetics of the Sigma 13 (10-14)[1-210] symmetrical tilt grain boundary in alpha-Al2O3 are studied by first-principles calculations based on the local…
The prismatic Sigma 3 (10-10) twin bounday in alpha-Al2O3 investigated by density functional theory and transmission electron microscopy
S. Fabris, S. Nufer, C. Elsaesser
The microscopic structure of a prismatic twin boundary in \aal2o3 is characterized theoretically by ab-initio local-density-functional theory, and experimentall…