100 citations · 679 across the 26 of their papers we have counts for
26 papers
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…
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…