10 citations · 13 across the 3 of their papers we have counts for
3 papers
cond-mat.mtrl-sci2023
Formation energy profiles of oxygen vacancies at grain boundaries in perovskite-type electroceramics
Daniel Mutter, Cong Tao, Daniel F. Urban +1
Oxygen vacancy formation energies play a major role in the electric field assisted abnormal grain growth of technologically relevant polycrystalline perovskite phases. The underlyi…
cond-mat.mtrl-sci2021★ 3 cited
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…
cond-mat.mtrl-sci2021★ 10 cited
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…