Microscopic understanding of NMR signals by dynamic mean-field theory for spins,Solid State Nuclear Magnetic Resonance

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Microscopic understanding of NMR signals by dynamic mean-field theory for spins
Solid State Nuclear Magnetic Resonance ( IF 1.8 ) Pub Date : 2024-05-24 , DOI: 10.1016/j.ssnmr.2024.101936
Timo Gräßer ₁ , Thomas Hahn ₂ , Götz S Uhrig ₁

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A recently developed dynamic mean-field theory for disordered spins (spinDMFT) is shown to capture the spin dynamics of nuclear spins very well. The key quantities are the spin autocorrelations. In order to compute the free induction decay (FID), pair correlations are needed in addition. They can be computed on spin clusters of moderate size which are coupled to the dynamic mean fields determined in a first step by spinDMFT. We dub this versatile approach non-local spinDMFT (nl-spinDMFT). It is a particular asset of nl-spinDMFT that one knows from where the contributions to the FID stem. We illustrate the strengths of nl-spinDMFT in comparison to experimental data for CaF. Furthermore, spinDMFT provides the dynamic mean fields explaining the FID of the nuclear spins of C in adamantane up to some static noise. The spin Hahn echo in adamantane is free from effects of static noise and agrees excellently with the spinDMFT results without further fitting.

中文翻译：

通过自旋动态平均场理论对 NMR 信号的微观理解

最近开发的无序自旋动态平均场理论（spinDMFT）被证明可以很好地捕捉核自旋的自旋动力学。关键量是自旋自相关。为了计算自由感应衰减 (FID)，还需要配对相关性。它们可以在中等大小的自旋簇上计算，这些自旋簇与第一步中由 spinDMFT 确定的动态平均场耦合。我们将这种通用方法称为非局部 spinDMFT (nl-spinDMFT)。人们知道对 FID 的贡献源自何处，这是 nl-spinDMFT 的一项特殊资产。我们通过与 CaF 实验数据的比较来说明 nl-spinDMFT 的优势。此外，spinDMFT 提供了动态平均场，解释了金刚烷中 C 核自旋的 FID，直至一些静态噪声。金刚烷中的自旋哈恩回波不受静态噪声的影响，并且与自旋DMFT结果非常一致，无需进一步拟合。

更新日期：2024-05-24

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