100 citations · 205 across the 6 of their papers we have counts for
6 papers
Location and migration of interstitial Li ions in CsPbI crystals
Wei Wei, Julian Gebhardt, Daniel F. Urban +1
Halide perovskites are highly promising light-harvesting materials with strong ionic character, enabling in principle the combination of a solar cell and a Li-ion battery in one in…
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…
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…
First-principles calculation of electroacoustic properties of wurtzite (Al,Sc)N
Daniel F. Urban, Oliver Ambacher, Christian Elsässer
We study the electroacoustic properties of aluminum scandium nitride crystals AlScN with the metastable wurtzite structure by means of first-principles calculations bas…
Compositional optimization of hard-magnetic phases with machine-learning models
Johannes J. Möller, Wolfgang Körner, Georg Krugel +2
Machine Learning (ML) plays an increasingly important role in the discovery and design of new materials. In this paper, we demonstrate the potential of ML for materials research us…
Atomistically enabled nonsingular anisotropic elastic representation of near-core dislocation stress fields in -iron
Dariush Seif, Giacomo Po, Matous Mrovec +3
The stress fields of dislocations predicted by classical elasticity are known to be unrealistically large approaching the dislocation core, due to the singular nature of the theory…