We report a theoretical investigation on the effects of interface reconstruction on magnetic anisotropy (MA) and Dzyaloshinskii-Moriya interaction (DMI) for nonisostructural heterostructures formed by an infinite-layer oxide ${\mathrm{SrCuO}}_2$ and a perovskite oxide ${\mathrm{SrRuO}}_3$. Due to the atomic, charge, spin, and orbital reconstructions at interface, the SRO film thickness-dependent magnetic anisotropy oscillation behavior has been greatly tuned in two ${\mathrm{SrCuO}}_2/{\mathrm{SrRuO}}_3$ heterostructures. A strong DMI of 3.5 meV/Ru and a large DMI/exchange constant ratio $\left|D/J\right|$ of 0.63 are obtained at the ${\mathrm{CuO}}_2\text{−}\mathrm{Sr}\text{−}{\mathrm{RuO}}_2$ interface, which are beneficial to the creation and stability of skyrmions. Besides, the DMI is tunable, monotonically decreasing with the increase of the content of the apical oxygen ions in the interfacial layer, and takes the minimal value of 0.1 meV/Ru at the ${\mathrm{CuO}}_2\text{−}\mathrm{SrO}\text{−}{\mathrm{RuO}}_2$ interface. We evaluate the formation energy of oxygen vacancy in interface SRO layer, which turns out to be half as much as that in bulk SRO. This small value ensures the experimental feasibility towards two interfaces. Combining first-principles calculations with tight-binding model, we find that the effectively modulated MA and DMI at the ${\mathrm{CuO}}_2\text{−}\mathrm{Sr}\text{−}{\mathrm{RuO}}_2$ interface are mainly associated with the occupation of $d_{3z^2-r^2}$ orbital, the enhanced interface symmetry breaking, and orbital hybridization. The present work demonstrates the distinct features of the interface formed between nonisostructural oxides and suggests a conceptually different strategy towards the modulation of MA and DMI.

中文翻译：

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通过非等结构 SrCuO2/SrRuO3 异质结构中的界面工程调整磁各向异性和 Dzyaloshinskii-Moriya 相互作用

我们报告了界面重建对无限层氧化物形成的非等结构异质结构的磁各向异性 (MA) 和 Dzyaloshinskii-Moriya 相互作用 (DMI) 影响的理论研究${\mathrm{锶CuO}}_2$和钙钛矿氧化物${\mathrm{锶锶}}_3$. 由于界面处的原子、电荷、自旋和轨道重建，SRO 薄膜厚度相关的磁各向异性振荡行为在两个方面得到了极大的调整${\mathrm{锶CuO}}_2/{\mathrm{锶锶}}_3$异质结构。3.5 meV/Ru 的强 DMI 和大的 DMI/交换常数比$\left|D/Ĵ\right|$0.63 获得在${\mathrm{氧化铜}}_2\text{-}锶\text{-}{\mathrm{氧化钌}}_2$接口，有利于skyrmions的创建和稳定性。此外，DMI是可调的，随着界面层顶端氧离子含量的增加而单调递减，并在界面层处取最小值0.1 meV/Ru。${\mathrm{氧化铜}}_2\text{-}\mathrm{氧化锶}\text{-}{\mathrm{氧化钌}}_2$界面。我们评估了界面 SRO 层中氧空位的形成能，结果是体 SRO 的一半。这个小值确保了对两个接口的实验可行性。将第一性原理计算与紧束缚模型相结合，我们发现有效调制的 MA 和 DMI 在${\mathrm{氧化铜}}_2\text{-}锶\text{-}{\mathrm{氧化钌}}_2$接口主要与占用有关$d_{3z^2-r^2}$轨道，增强的界面对称性破坏和轨道杂化。目前的工作展示了非同构氧化物之间形成的界面的独特特征，并提出了一种概念上不同的调制 MA 和 DMI 的策略。