Jiang Sicong, Nazir Safdar, Yang Kesong
Department of NanoEngineering and Program of Chemical Engineering, University of California San Diego, La Jolla, California 92093-0448, United States.
Program of Materials Science and Engineering, University of California San Diego, La Jolla, California 92093-0418, United States.
ACS Appl Mater Interfaces. 2022 Feb 23;14(7):9734-9743. doi: 10.1021/acsami.1c20945. Epub 2022 Feb 10.
The perpendicular magnetic anisotropy (PMA) at ferromagnet/insulator interfaces has important technological applications, such as in the fields of magnetic recording and sensing devices. The perpendicular magnetic tunnel junctions (p-MTJs) with strong PMA have recently attracted increasing interest because they offer high stability and device performance toward low energy consumption. Heusler alloys are a large family of compounds that offer promising magnetic properties for developing p-MTJs. However, it is challenging to select appropriate combinations of Heusler ferromagnets and insulators with the desired interfacial properties. Here, we report a systematic high-throughput screening approach to search for candidate Heusler/MgO material interfaces with strong PMA and other desired material properties for spintronic technologies. On the basis of the open quantum material repositories, we developed a series of material descriptors, including formation energy, convex hull distance, magnetic ordering, lattice misfit, magnetic anisotropy constant, cleavage energy, and tunnel magnetoresistance, to filter candidate Heusler/MgO interfaces among the possible 40 000 ternary Heusler compounds. After a comprehensive screening, five full-Heusler compounds, including CoCrAl, CoFeAl, CoHfSn, FeIrGa, and MnIrGe, and two half-Heusler compounds, PtCrSb and PtMnAs, were found to be promising for designing p-MTJs. This work demonstrates a new way for the high-throughput design of functional material interfaces for spintronic applications via exploiting the open quantum material repositories and developing effective material descriptors along with the large-scale ab initio calculations for material interfaces.
铁磁体/绝缘体界面处的垂直磁各向异性（PMA）具有重要的技术应用，例如在磁记录和传感设备领域。具有强PMA的垂直磁隧道结（p-MTJ）最近引起了越来越多的关注，因为它们在低能耗方面具有高稳定性和器件性能。赫斯勒合金是一大类化合物，为开发p-MTJ提供了有前景的磁性能。然而，选择具有所需界面特性的赫斯勒铁磁体和绝缘体的合适组合具有挑战性。在此，我们报告了一种系统的高通量筛选方法，以寻找具有强PMA和自旋电子技术所需其他材料特性的候选赫斯勒/氧化镁材料界面。基于开放量子材料库，我们开发了一系列材料描述符，包括形成能、凸包距离、磁有序、晶格失配、磁各向异性常数、解理能和隧道磁电阻，以在可能的40000种三元赫斯勒化合物中筛选候选赫斯勒/氧化镁界面。经过全面筛选，发现包括CoCrAl、CoFeAl、CoHfSn、FeIrGa和MnIrGe在内的五种全赫斯勒化合物以及PtCrSb和PtMnAs两种半赫斯勒化合物在设计p-MTJ方面具有潜力。这项工作展示了一种通过利用开放量子材料库并结合大规模的材料界面从头算计算开发有效的材料描述符，来进行自旋电子应用功能材料界面高通量设计的新方法。
