Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
8157888 | Journal of Magnetism and Magnetic Materials | 2013 | 12 Pages |
Abstract
The structural, electronic, mechanical and magnetic properties of 3 alkaline-earth metal nitrides (XN: X=Ca, Sr, and Ba) are investigated by the first principles calculations based on density functional theory using the Vienna ab-initio simulation code. At ambient pressure all the 3 nitrides are stable in the ferromagnetic state with a cubic NaCl structure. The calculated lattice parameters are in good agreement with the available results. The electronic structure reveals that these materials are half metallic ferromagnets at normal pressure. A pressure-induced structural phase transition from NaCl (B1) to CsCl (B2) phase is observed in CaN, SrN and BaN. On further increasing the pressure, a half metallic to metallic transition is also observed in these nitrides. Ferromagnetism is quenched in all the 3 nitrides at high pressures.
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Physical Sciences and Engineering
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Condensed Matter Physics
Authors
R. Rajeswara Palanichamy, G. Sudha Priyanga, A. Jemmy Cinthia, A. Murugan, A.T. Asvini Meenaatci, K. Iyakutti,