解开使用深度学习模型的La1-SrCoO3-δ/La1-SrMnO3-δ Bilayers的接口结构和可调的磁性特性之间的相关性
Hong Sun1, Vincenzo Lordi1, Yayoi Takamura2
1Lawrence Livermore National Laboratory, Livermore, California 94550, United States.
ACS applied materials & interfaces
|May 23, 2024
概括
矿氧化物中的界面,如LSCO/LSMO,显示可调节的磁性. 控制的度和氧的空缺,使得这些材料的精确设计,用于先进的电子设备.
科学领域:
- 材料科学 材料科学 材料科学
- 凝聚物质物理学 凝聚物质物理学
- 固态化学 固态化学
背景情况:
- 矿氧化物对于下一代磁性和铁电设备至关重要.
- 矿氧化物之间的接口,例如La1-SrCoO3-δ/La1-SrMnO3-δ (LSCO/LSMO),显示了独特的磁交换开关.
- 了解原子级接口特性是设计这些材料的关键.
研究的目的:
- 为了研究LSCO/LSMO接口的原子级别的固体测量成分和化学物理特性.
- 探索缺氧 (δ) 和度 (x) 对接口特性的影响.
- 建立基于氧化物的设备的设计原则.
主要方法:
- 利用了第一原则模拟,进化算法和神经网络搜索.
- 开发了深度学习模型,可以分析超过50,000个LSCO/LSMO双层结构.
- 运用飞行不确定性量化技术进行可靠的分析.
主要成果:
- 氧气空隙优先分离到LSCO层,扭曲CoO多面体并产生磁性活跃的Co2+.
- 在LSMO层中增加的Sr度和减少的氧空缺稳定了MnO6八面体并促进了Mn4+.
- 不均的Sr和氧空位分布在接口上诱导从铁磁到反铁磁或铁磁状态的过渡.
结论:
- LSCO/LSMO双层的奇特磁性与硬/软磁层的相互作用以及铁磁-反铁磁过渡密切相关.
- 在生长过程中调节Sr度和氧气部分压力,可以精确控制功能性质.
- 这些发现为设计针对各种设备应用的定制氧化物多层设计提供了关键指导.
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