Collect. Czech. Chem. Commun. 2006, 71, 1525-1531

Is a Non-Transition Element Nitride Ferromagnet Ever Achievable? Indication of the N-N Pairing Instability

Wojciech Grochalaa,b

a Department of Chemistry, Warsaw University, Pasteur 1, 02093 Warsaw, Poland
b Interdisciplinary Center for Mathematical and Computational Modeling, Warsaw University, Pawińskiego 5a, 02106 Warsaw, Poland


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 (Ca2N2) are preferred over the cubic ferromagnetic polymorph (CaN) postulated before, both at 0 and 100 GPa.

Keywords: Main group elements; Nitrides; Ferromagnetism; Density functional calculations.

References: 13 live references.