100 citations · 679 across the 26 of their papers we have counts for
5 papers · 1 filter
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…
Atomistic calculations of charged point defects at grain boundaries in SrTiO
Cong Tao, Daniel Mutter, Daniel F. Urban +1
Oxygen vacancies have been identified to play an important role in accelerating grain growth in polycrystalline perovskite-oxide ceramics. In order to advance the fundamental under…