IS A NON-TRANSITION ELEMENT NITRIDE FERROMAGNET EVER ACHIEVABLE?INDICATION OF THE N-N PAIRING INSTABILITY

摘要

The enthalpy of four polymorphs of CaN has been scrutinized at 0 and 100 GPa using density functional theory calculations.It is shown that structures of diamagnetic calcium diazenide (Ca_2N_2) are preferred over the cubic ferromagnetic polymorph (CaN) postulated before,both at 0 and 100 GPa.