1.3k citations · 17.2k across the 203 of their papers we have counts for
3 papers · 1 filter
{110} planar faults in strained bcc metals: Origins and implications of a commonly observed artifact of classical potentials
Johannes J. Möller, Matous Mrovec, Ivan Bleskov +6
Large-scale atomistic simulations with classical potentials can provide valuable insights into microscopic deformation mechanisms and defect-defect interactions in materials. Unfor…
Atomic defects and dopants in ternary Z-phase transition-metal nitrides CrMN with M=V, Nb, Ta investigated with density functional theory
Daniel F. Urban, Christian Elsässer
A density functional theory study of atomic defects and dopants in ternary Z-phase transition-metal nitrides CrMN with M=V, Nb, or Ta is presented. Various defect formation energie…
Mechanisms for p-type behavior of ZnO, ZnMgO and related oxide semiconductors
Daniel F. Urban, Wolfgang Körner, Christian Elsässer
Possibilities of turning intrinsically n-type oxide semiconductors like ZnO and ZnMgO into p-type materials are investigated. Motivated by recent experiments on Zn$_{1-…