Ab initio study of structural and magnetic properties of cubic Fe4N(001) surface
Ab initio study of structural and magnetic properties of cubic Fe4N(001) surface
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DOI：
10.1016/j.ssc.2012.05.017
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发表时间：
2012-08-01
影响因子：
2.1
通讯作者：
Chen, G.
中科院分区：
文献类型：
--
作者：
Shi, Y. J.;Du, Y. L.;Chen, G.
采用第一性原理计算方法研究了具有Fe-2-和Fe-2N-终端的完全弛豫立方Fe 4 N（0 0 1）表面的结构和磁性.表面稳定性计算结果表明，Fe 4 N的（0 0 1）面最有可能以Fe 2N为终端存在。由于结构弛豫，板状结构的态密度具有更多的局域化特征，特别是对于Fe 2N终止的表面。Fe原子的平均磁矩随板厚的增加而增加。计算的层间距表明，d（12）和d（23）的减小导致第二层中的Fe 2原子与表面或第三层中的其它原子之间的杂化作用增强，键距变短，从而导致磁矩随板厚的变化。(C)2012爱思唯尔有限公司保留所有权利。
First-principles calculations are employed to study the structural and magnetic properties of fully-relaxed cubic Fe4N(0 0 1) surfaces with both Fe-2- and Fe2N-termination. The results of surface stability calculations show that the (0 0 1) surface of Fe4N is most possibly existing with Fe2N-termination. Slab structures have more localized features in the density of states especially for the Fe2N-terminated surface due to structure relaxation. The average magnetic moments of Fe atoms increase with increasing thickness of slabs. The calculated interlayer distances indicate that the decreases of d(12) and d(23) result in stronger hybridization and shorter bond distances between Fe2 atom in the second layer and other atoms in surface or the third layers, which lead to variation of magnetic moments with different slab thicknesses. (C) 2012 Elsevier Ltd. All rights reserved.