Abstract Owing to its excellent structural flexibility, a noteworthy strain adaptability was discovered from the screw dislocation located in zinc oxide (ZnO) nanowires (NWs). Based on density functional theory (DFT), the electronic structure and magnetic coupling mechanism of Zn vacancies (VZn) in this dislocation while sustaining inhomogeneous strain patterns were explored. The electronic structure analysis revealed that a double screw characteristic could be observed from the center of the dislocation, where O atoms were under 3-fold coordination. This was beneficial to the capture of numerous VZn. Meanwhile, the most stable configuration was obtained under a −2% strain, which enhanced the stability and interaction of VZn, allowing the couplings of VZn to form steady VZn pairs. A stable ferromagnetic (FM) state then originated from the p-p spin couplings of surrounding O-2p orbits. It was deduced that the long-range FM ordering could be regulated by the combined effect of strain and screw dislocation.

中文翻译：

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应变和螺旋位错对氧化锌纳米线铁磁行为的综合影响

摘要 由于其优异的结构柔性，位于氧化锌（ZnO）纳米线（NWs）中的螺旋位错被发现具有显着的应变适应性。基于密度泛函理论（DFT），探索了该位错中锌空位（VZn）的电子结构和磁耦合机制，同时维持不均匀的应变模式。电子结构分析表明，从位错中心可以观察到双螺旋特征，其中 O 原子处于 3 重配位。这有利于捕获大量 VZn。同时，在-2%应变下获得了最稳定的构型，这增强了 VZn 的稳定性和相互作用，允许 VZn 耦合形成稳定的 VZn 对。然后稳定的铁磁 (FM) 状态源自周围 O-2p 轨道的 pp 自旋耦合。推断出长程调频排序可以通过应变和螺位错的共同作用进行调节。