Atomic and electronic structure of twin growth defects in magnetite.
Atomic and electronic structure of twin growth defects in magnetite.
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DOI：
10.1038/srep20943
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发表时间：
2016-02-15
影响因子：
4.6
通讯作者：
Lazarov VK
中科院分区：
文献类型：
--
作者：
Gilks D;Nedelkoski Z;Lari L;Kuerbanjiang B;Matsuzaki K;Susaki T;Kepaptsoglou D;Ramasse Q;Evans R;McKenna K;Lazarov VK
我们报告了Fe3 O4薄膜中存在稳定的孪晶缺陷。用像差校正的扫描透射电子显微镜和能谱测定了孪晶界的原子结构。边界局限于（111）生长平面，并且由于缺少Fe八面体平面而是非化学计量的。通过第一性原理计算，我们表明，当地的原子结构配置的孪晶界并没有改变的性质的两个Fe亚晶格之间的超交换相互作用的孪晶界。除了降低边界处的半金属带隙之外，边界处的原子堆叠的改变并不改变晶粒之间的总体铁磁（FM）耦合。
We report the existence of a stable twin defect in Fe3O4 thin films. By using aberration corrected scanning transmission electron microscopy and spectroscopy the atomic structure of the twin boundary has been determined. The boundary is confined to the (111) growth plane and it is non-stoichiometric due to a missing Fe octahedral plane. By first principles calculations we show that the local atomic structural configuration of the twin boundary does not change the nature of the superexchange interactions between the two Fe sublattices across the twin grain boundary. Besides decreasing the half-metallic band gap at the boundary the altered atomic stacking at the boundary does not change the overall ferromagnetic (FM) coupling between the grains.