Collect. Czech. Chem. Commun.
2006, 71, 1525-1531
https://doi.org/10.1135/cccc20061525
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
Abstract
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.
