Tailoring of exchange frustration and higher order exchange for the optimization of magnetic skyrmions and antiskyrmions

在这里，我们探讨了交换挫折和高阶交换相互作用（HOI）的可能性和局限性，以稳定具有铁磁和反铁磁有序的二维材料中的磁性skyrmions和antiskyrmions，超越了通常的重点，以稳定这些结构。首先，我们对臭名昭著的扩展海森堡模型的整个参数空间进行大规模的自动化原子自旋模拟，包括最近邻和HOI之外的交换相互作用。从这些成千上万的模拟中，我们提取了零场和亚10 nm skyrmions和antiskyrmions的能垒，从而为数据驱动的磁性材料设计提供了参数标准。在该项目的第二部分中，我们应用高通量DFT计算来扫描过渡金属的薄膜组合以及范德华异质结构，以获得它们承载技术相关skyrmions和antiskyrmions的能力。在第一步中，材料组合将通过其基本磁特性（诸如磁矩大小和共线磁状态的能量）来过滤。对于合适的材料，磁晶各向异性，最近邻交换相互作用和HOI参数将在后续步骤中确定。满足该项目第一部分中获得的参数标准的有前途的候选者将通过原子模拟进行更详细的研究，并预测为新型skyrmion和antiskyrmion宿主材料。

Here we explore the possibilities and limitations of exchange frustration and higher order exchange interactions (HOI) to stabilize magnetic skyrmions and antiskyrmions in 2D materials with ferromagnetic and antiferromagnetic ordering, going beyond the usual focus on DMI to stabilize these structures. First, we perform large scale automatised atomistic spin simulations on the entire parameters space of the infamous extended Heisenberg model, including exchange interactions beyond nearest neighbours and HOI. From these tens of thousands of simulations we extract the energy barriers of zero-field and sub-10 nm skyrmions and antiskyrmions, resulting in parameter criteria for data-driven magnetic material design. In the second part of the project, we apply high-throughput DFT computations to scan ultrathin film combinations of transition metals as well as Van-der-Waals heterostructures for their ability to host technological relevant skyrmions and antiskyrmions. In a first step, the material combinations will be filtered by their basic magnetic properties such as magnetic moment sizes and the energies of collinear magnetic states. For suited materials, the magnetocrystalline anisotropy, exchange interactions beyond nearest neighbours and HOI parameters will be determined in subsequent steps. Promising candidates that fulfill the parameter criteria obtained in the first part of the project will be investigated in more detail by atomistic simulations and predicted as novel skyrmion and antiskyrmion hosting materials.