Structural, electronic, mechanical, and magnetic properties and relative stability of polymorphic modifications of ReN2 from Ab initio calculation data

A comparative analysis of the structural, electronic, mechanical, and magnetic properties and relative stability has been carried out in terms of ab initio calculations for four possible polymorphic modifications of rhenium dinitride, whose nonmetallic lattices contain both individual nitrogen atoms and dimers N-2. It has been found that the recently synthesized hexagonal polymorph ReN2 (structural type 2H-MoS2) is a weak d (0) magnet in which the magnetic state is formed due to spin splitting of N 2p states.