单组分分子导体[Pt（dmdt）$_2$ ]和[Ni（dmdt）$_2$ ]中边态费米弧上可能的自旋密度波
Possible Spin-Density Wave on Fermi Arc of Edge State in Single-Component Molecular Conductors [Pt(dmdt)$_2$] and [Ni(dmdt)$_2$]
摘要：
利用第一性原理计算，构建了描述单组分分子导体[Pt（dmdt）$_2$ ]和[Ni（dmdt）$_2$ ]的三轨道紧束缚模型.我们证明了[Ni（dmdt）$_2$ ]是一个在（001）边具有高度一维边态的Dirac节线系统，类似于[Pt（dmdt）$_2$ ]，正如先前的研究所证明的.为了研究可能的边缘磁性，我们在三轨道哈伯德模型中，在自旋-轨道耦合的存在下，使用实空间相关的随机相位近似（RPA）计算纵向和横向自旋磁化率。我们发现边缘自旋密度波是由库仑排斥和费米弧的无公度嵌套引起的。我们还发现，边缘SDW的磁结构可以通过非常小的载流子掺杂，这是可控的分子导体中改变。
英文摘要：
We construct three-orbital tight-binding models describing single-component molecular conductors [Pt(dmdt)$_2$] and [Ni(dmdt)$_2$] using first-principles calculations. We show that [Ni(dmdt)$_2$] is a Dirac nodal line system with highly one-dimensional edge states at the (001) edge, similar to [Pt(dmdt)$_2$], as demonstrated in prior studies. To investigate possible edge magnetism, we calculate longitudinal and transverse spin susceptibilities using real-space-dependent random-phase approximation (RPA) in three-orbital Hubbard models in the presence of spin--orbit coupling. We find that the edge spin-density wave (SDW) is induced by the Coulomb repulsion and incommensurate nestings of the Fermi arcs. We also find that the magnetic structure of the edge SDW can be changed via extremely small carrier doping, which is controllable in molecular conductors.
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