Publications in Scientific Journals:
M. Sieberer, S. Khmelevskyi, P. Mohn:
"Magnetic instability within the series TCu3N (T=Pd, Rh, and Ru): A first-principles study";
Physical Review B,
The binary nitride Cu3N is a semiconductor with a rather open, cubic crystal structure built up from rigid,
perpendicular Cu-N-Cu covalent bonds. It has been reported experimentally that the voids in this structure can
be filled with Pd atoms and that one ends up with PdCu3N, a rather unexplored member of the antiperovskite
structure with semimetallic behavior. In an attempt to find new, weak itinerant magnetic materials composed of
usually nonmagnetic elements, we have investigated the effect of adding Rh and Ru instead of Pd into the host
Cu3N by employing density functional theory. We found out that RhCu3N is very close to a magnetic critical
point and thus is a good candidate for exhibiting either quantum critical behavior or itinerant electron meta-
magnetism. Contrarily, RuCu3N already has a stable magnetic moment, but only the former compound
RhCuN seems to be stable.
Created from the Publication Database of the Vienna University of Technology.