New Ferromagnetic Nitrides CaN and SrN and their synthesis process

Details New Ferromagnetic Nitrides CaN and SrN and their synthesis process New Ferromagnetic Nitrides CaN and SrN and their synthesis process

2006-04-20

arxiv.org/abs/cond-mat/0604484v3

Physics

Condensed Matter

Materials Science

5 pages,5 figures

Scientific paper

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 $\mu_{\rm B}$ 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.

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