期刊
PHYSICS LETTERS A
卷 372, 期 9, 页码 1512-1515出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.physleta.2007.09.064
关键词
half-metallic ferromagnetism; alkaline-earth metals; first-principles calculations
In this Letter, using the first-principles full-potential linearized augmented plane-wave (FP-LAPW) method, we extend the electronic structure and magnetism studies on zinc-blende structure of II-V compounds MX (M = Ca, Sr, Ba; X = N, P, As) [M. Sieberer, J. Redinger, S. Khmelevskyi, P. Mohn, Phys. Rev. B 73 (2006) 024404] to the rock-salt structure. It is found that, in the nine rock-salt compounds, only alkaline-earth nitrides CaN, SrN and BaN exhibit ferromagnetic half-metallic character with a magnetic moment of 1.00 mu(B) per formula unit. Furthermore, compared with the zinc-blende structure of CaN, SrN and BaN, the rock-salt structure has lower energy, which makes them more promising candidates of possible growth of half-metallic films on suitable substrates. (c) 2007 Elsevier B.V. All rights reserved.
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