61 citations · 261 across the 14 of their papers we have counts for
3 papers · 2 filters
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…
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…