The influence of nitrogen vacancies on the magnetic and electronic properties of ruthenium mononitride: First-principles study

We present FLAPW-GGA calculations of the magnetic and electronic properties of cubic RuNx (x=1.0, 0.75 and 0.50). We find that RuN exhibits a ferromagnetic ground state and the local ruthenium magnetic moment abruptly decreases with nitrogen vacancies. The relative positions of t2g and eg states and the Ru 4d–N 2p hybridization in RuNx are discussed. We have also found that the magnetic behavior for RuNx vs. FeNx as dependent on the nitrogen vacancies content displays an opposite trend.