论文标题
使用自适应自旋限制的方法对非连续性自旋波动的第一原理研究
First-principles Study of Non-Collinear Spin Fluctuations Using Self-adaptive Spin-constrained Method
论文作者
论文摘要
自旋波动对磁性材料的电子和晶格行为具有很大的影响，但是，这很难通过普遍的第一原理方法来正确跟踪。我们提出了一种多功能的自适应旋转密度函数理论形式主义。将其应用于巡回铁磁Fe的模拟中，我们提出了包含磁化纵向和横向变化的势能表面。此外，这种方法使我们能够通过遵循能量变化来识别磁矩和其他自由度之间的微妙耦合。作为表现形式，磁相互作用，电子带结构和声子分散曲线的单层CRI $ _3 $用激发磁性构型进行了说明。以上所有信息不仅可以用于自旋波动，而且可以用于任意调制的非共线自旋构型。因此，它对未来在凝结物理学研究中的应用有希望。
Spin fluctuations have a substantial influence on the electron and lattice behaviors in magnetic materials, which, however, is difficult to be tracked properly by prevalent first-principles methods. We propose a versatile self-adaptive spin-constrained density functional theory formalism. Applying it to the simulation of itinerant ferromagnetic Fe, we present the potential energy surface comprising longitudinal and transverse variations of magnetization. Moreover, this method enables us to identify the delicate coupling between the magnetic moments and other degrees of freedom by following energy variation. As manifestations, magnetic interaction, electronic band structure, and phonon dispersion curves are illustrated for single-layered CrI$_3$ with excited magnetic configuration. All the above information can be obtained not only for spin fluctuations but also for non-collinear spin configurations with arbitrarily modulations; thus, it holds promise for future applications in condensed-matter physics research.
