2006/04/20 by Masaaki Geshi, Geshi, Masaaki, Koichi Kusakabe +5
Engineering · Materials Science · Physics and Astronomy · #Boron and Carbon Nanomaterials Research #FOS: Physical sciences #Heusler alloys: electronic and magnetic properties #Materials Science (cond-mat.mtrl-sci) #Metal and Thin Film Mechanics #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.cond-mat/0604484
5 pages,5 figures
openalex publication_date 2006/04/20 · arxiv created 2006/10/16 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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.