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


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9. As a referee correctly reminds us, the N–N separation is pretty long for the hexagonal polymorph at 0 GPa; this might suggest that the [N2] unit is significantly reduced for this form. Interestingly, the N–N distance for the orthorhombic form slightly increases upon compression, which might be connected with the increasing Ca→N charge transfer and enhanced ionicity. Unfortunately, the MS DFT package does not allow for the COOP analysis.
10. When this manuscript was shown to Prof. R. Hommann (Cornell, U.S.A.), he commented on the prediction of FM CaN: “It is good to have crazy ideas, even if they come out of unnecessary ignorance”, and he agreed to be quoted here.