论文标题
Kramer单离子磁铁中的多个自旋光弛豫途径
Multiple Spin-Phonon Relaxation Pathways in a Kramer Single-Ion Magnet
论文作者
论文摘要
我们提出了在CO（II）单离子磁体的分子晶体中自旋 - 光弛豫的第一原理研究。我们的研究将电子结构计算与机器学习力场结合在一起，并根据原子过程揭示了Orbach和Raman弛豫通道的性质。我们发现，尽管这两种机制都是由激发自旋态介导的，但低温自旋动力学在THZ能量范围内由声子主导，这部分抑制了具有较大的磁各向异性的好处。这项研究还确定了分子内运动对弛豫机制的重要性，并为新一代单离子磁铁的合理设计铺平了脚步旋转旋转耦合的方式。
We present a first-principles investigation of spin-phonon relaxation in a molecular crystal of Co(II) single-ion magnets. Our study combines electronic structure calculations with machine-learning force fields and unravels the nature of both the Orbach and the Raman relaxation channels in terms of atomistic processes. We find that although both mechanisms are mediated by the excited spin states, the low temperature spin dynamics is dominated by phonons in the THz energy range, which partially suppress the benefit of having a large magnetic anisotropy. This study also determines the importance of intra-molecular motions for both the relaxation mechanisms and paves the way to the rational design of a new generation of single-ion magnets with tailored spin-phonon coupling.
