New Ferromagnetic Nitrides CaN and SrN and their synthesis process

Abstract

We introduce new type of ferromagnets, CaN and SrN, which were designed using first-principles calculations. These are half-metallic ferromagnets and they have magnetic moments of 1 $μ_{\rm B}$ per chemical formula unit. Out of the typical structures of binary compounds, the rock-salt structure is the most stable form for both CaN and SrN. The majority of the magnetic moment of these compound originates from the N sites since the $p$ states of N are spin-polarized. Their formation energies were calculated and the results show that it should be feasible to synthesize these materials. The structural stability of CaN was confirmed by performing first-principles molecular dynamics simulations. We propose a synthesis process for CaN basd on the first-principles.