论文标题

单组分分子导体[Ni(dmdt)$ _ 2 $]中的片段 - 依赖性旋转波动

Fragment-orbital-dependent spin fluctuations in the single-component molecular conductor [Ni(dmdt)$_2$]

论文作者

Kawamura, Taiki, Kobayashi, Akito

论文摘要

Motivated by recent nuclear magnetic resonance experiments, we calculated the spin susceptibility, Knight shift, and spin-lattice relaxation rate ($1/T_{1}T$) of the single-component molecular conductor [Ni(dmdt)$_2$] using the random phase approximation in a multi-orbital Hubbard model describing the Dirac nodal line electronic system in this compound.该哈伯德模型由三个碎片轨道和使用Ab Inti算多体型扰动理论计算获得的现场排斥相互作用组成。我们发现了动量$ \ textbf {q} $ = $ \ textbf {0} $,以及waveNumber $ \ textbf {q} $ \ textbf {q} $ = $ \ \ \ \ \ \ textbf {q} $,以diagonal的元素最大程度最大值。 $ \ textbf {q} $ = $ \ textbf {0} $和$ \ textbf {q} $响应分别在低温和​​高温下占主导地位,而费米口袋的能量量表则是边界。我们表明,$ 1/t_ {1} t $随着温度的降低而下降,但由于$ \ textbf {q} $ = $ \ textbf {0} $旋转波动,在低温下开始增加,而骑士班次则保持单调下降。这些属性是由于该狄拉克节点线系统的特征性波函数引起的分子内反铁磁波动所致,该系统由$ n $ band($ n \ geq 3 $)模型描述。我们表明,碎片轨道在[Ni(DMDT)$ _ 2 $]的磁性特性中起重要作用。

Motivated by recent nuclear magnetic resonance experiments, we calculated the spin susceptibility, Knight shift, and spin-lattice relaxation rate ($1/T_{1}T$) of the single-component molecular conductor [Ni(dmdt)$_2$] using the random phase approximation in a multi-orbital Hubbard model describing the Dirac nodal line electronic system in this compound. This Hubbard model is composed of three fragment orbitals and on-site repulsive interactions obtained using ab initio many-body perturbation theory calculations. We found fragment-orbital-dependent spin fluctuations with the momentum $\textbf{q}$=$\textbf{0}$ and an incommensurate value of the wavenumber $\textbf{q}$=$\textbf{Q}$ at which a diagonal element of the spin susceptibility is maximum. The $\textbf{q}$=$\textbf{0}$ and $\textbf{Q}$ responses become dominant at low and high temperatures, respectively, with the Fermi-pocket energy scale as the boundary. We show that $1/T_{1}T$ decreases with decreasing temperature but starts to increase at low temperature owing to the $\textbf{q}$=$\textbf{0}$ spin fluctuations, while the Knight shift keeps monotonically decreasing. These properties are due to the intra-molecular antiferromagnetic fluctuations caused by the characteristic wave functions of this Dirac nodal line system, which is described by an $n$-band ($n\geq 3$) model. We show that the fragment orbitals play important roles in the magnetic properties of [Ni(dmdt)$_2$].

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