The magnetic and optical properties of Ce-doped ZnO systems have been widely studied; the effects of different strains on Ce-doped ZnO systems with O or Zn vacancies remain unclear. This study identified the effects of biaxial strain on the magnetic and optical properties of Ce-doped ZnO systems with O or Zn vacancies through a generalized gradient approximation + U method. Zn 15 CeO 15 showed the best stability among Ce-doped ZnO systems with O vacancies when the distance between Ce atoms and O vacancies was 0.3801 nm. Zn 14 CeO 16 showed the best stability among Ce-doped ZnO systems with Zn vacancies when the distance between Ce atoms and Zn vacancies was 0.3249 nm. The formation energy of Zn 15 CeO 15 and Zn 14 CeO 16 first increased and then decreased with increasing compressive strain, whereas that of Zn 15 CeO 15 and Zn 14 CeO 16 decreased with increasing tensile strain. The band gap of Zn 15 CeO 16 and Zn 14 CeO 16 widened and the absorption spectra blueshifted with increasing compressive strain. These findings will help with the design and preparation of new ZnO-based short-wavelength light-emitting diodes. The band gap of Zn 15 CeO 16 and Zn 14 CeO 16 narrowed and the absorption spectra redshifted with increasing tensile strain. These findings help with the design and preparation of novel ZnO-based photocatalysts. Zn 15 CeO 16 and Zn 14 CeO 16 showed room-temperature ferromagnetism in the absence of strain. The magnetic moments and Curie temperature of Zn 15 CeO 16 and Zn 14 CeO 16 decreased with increasing compressive and tensile strains. The Zn 15 CeO 16 system was antiferromagnetic under − 5% compressive strain, whereas Zn 14 CeO 16 system was antiferromagnetic under − 4% and − 5% compressive strain, and 4% and 5% tensile strain. The magnetic moment, Curie temperature, and ferromagnetism–antiferromagnetism of Zn 15 CeO 16 and Zn 14 CeO 16 can be controlled by strain. These results can serve as a reference for the design and preparation of Ce-doped ZnO magnetic materials and magnetic switches.

中文翻译：

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应变对具有 O 或 Zn 空位的 Ce 掺杂 ZnO 光学和磁性能的影响

Ce掺杂的ZnO体系的磁学和光学性质已被广泛研究；不同应变对具有 O 或 Zn 空位的 Ce 掺杂 ZnO 系统的影响仍不清楚。本研究通过广义梯度近似 + U 方法确定了双轴应变对具有 O 或 Zn 空位的 Ce 掺杂 ZnO 系统的磁性和光学性能的影响。当Ce原子与O空位之间的距离为0.3801 nm时，Zn 15 CeO 15 在具有O空位的Ce掺杂ZnO体系中表现出最好的稳定性。当 Ce 原子与 Zn 空位之间的距离为 0.3249 nm 时，Zn 14 CeO 16 在具有 Zn 空位的 Ce 掺杂 ZnO 体系中表现出最好的稳定性。Zn 15 CeO 15 和Zn 14 CeO 16 的形成能随着压缩应变的增加先增大后减小，而Zn 15 CeO 15 和Zn 14 CeO 16 则随着拉伸应变的增加而降低。Zn 15 CeO 16 和Zn 14 CeO 16 的带隙变宽，吸收光谱随着压缩应变的增加而蓝移。这些发现将有助于设计和制备新型 ZnO 基短波长发光二极管。Zn 15 CeO 16 和Zn 14 CeO 16 的带隙变窄，吸收光谱随着拉伸应变的增加而红移。这些发现有助于设计和制备新型 ZnO 基光催化剂。Zn 15 CeO 16 和Zn 14 CeO 16 在没有应变的情况下显示出室温铁磁性。Zn 15 CeO 16 和Zn 14 CeO 16 的磁矩和居里温度随着压缩应变和拉伸应变的增加而降低。Zn 15 CeO 16 系统在 - 5% 压缩应变下是反铁磁性的，而Zn 14 CeO 16 系统在-4% 和-5% 压缩应变以及4% 和5% 拉伸应变下是反铁磁性的。Zn 15 CeO 16 和Zn 14 CeO 16 的磁矩、居里温度和铁磁性-反铁磁性可以通过应变来控制。这些结果可为Ce掺杂ZnO磁性材料和磁开关的设计和制备提供参考。