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

Taiki KawamuraAkito Kobayashi
May 2022
摘要
Motivated by recent nuclear magnetic resonance experiments, we calculated thespin susceptibility, Knight shift, and spin-lattice relaxation rate($1/T_{1}T$) of the single-component molecular conductor [Ni(dmdt)$_2$] usingthe random phase approximation in a multi-orbital Hubbard model describing theDirac nodal line electronic system in this compound. This Hubbard model iscomposed of three fragment orbitals and on-site repulsive interactions obtainedusing ab initio many-body perturbation theory calculations. We foundfragment-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 spinsusceptibility is maximum. The $\textbf{q}$=$\textbf{0}$ and $\textbf{Q}$responses become dominant at low and high temperatures, respectively, with theFermi-pocket energy scale as the boundary. We show that $1/T_{1}T$ decreaseswith decreasing temperature but starts to increase at low temperature owing tothe $\textbf{q}$=$\textbf{0}$ spin fluctuations, while the Knight shift keepsmonotonically decreasing. These properties are due to the intra-molecularantiferromagnetic fluctuations caused by the characteristic wave functions ofthis 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 magneticproperties of [Ni(dmdt)$_2$].
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