Polar Catastrophe, Orbital Reconstruction, and Emergent Ferromagnetic Exchange Coupling at the SrFeO2(001) Surface,The Journal of Physical Chemistry C

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Polar Catastrophe, Orbital Reconstruction, and Emergent Ferromagnetic Exchange Coupling at the SrFeO2(001) Surface
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2015-07-23 00:00:00 , DOI: 10.1021/acs.jpcc.5b04221
Hai-Shuang Lu ₁ , Tian-Yi Cai ₁ , Sheng Ju ₁ , Chang-De Gong _{2,

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Affiliation

The FeO₂-terminated (001) surface of the stable antiferromagnetic insulating phase of the infinite-layer oxide SrFeO₂ is found to undergo a magnetic reconstruction consisting of a spin-flip process at the surface: Each Fe spin at the surface flips to pair with one in the subsurface layer. In spite of the polar catastrophe inherent at the polar surface, the behavior is driven by a reduced intra-atomic 3d_z²–4s hybridization and the enhanced Hund’s coupling due to surface symmetry lowering. These results, based on density-functional theory, show a surface-driven ferromagnetic exchange coupling in transition-metal oxides and provide an effective avenue to realize unusual electronic and magnetic properties.

中文翻译：

SrFeO ₂（001）表面的极地灾难，轨道重建和紧急铁磁交换耦合

发现无限层氧化物SrFeO ₂的稳定反铁磁绝缘相的FeO ₂终止（001）表面经历了由表面自旋翻转过程组成的磁重构：表面上的每个Fe自旋翻转成对在地下一层。尽管极性表面固有的极性灾难，但行为是由减少的原子内3d _z_² -4s杂化和由于表面对称性降低引起的增强的Hund耦合所驱动的。这些结果基于密度泛函理论，显示出过渡金属氧化物中的表面驱动铁磁交换耦合，并为实现异常的电子和磁性提供了有效的途径。

更新日期：2015-07-23

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