论文标题
单个成分分子导体中边缘状态的费米弧的可能旋转密度波[PT（DMDT）$ _ 2 $]和[Ni（DMDT）$ _ 2 $]
Possible Spin-Density Wave on Fermi Arc of Edge State in Single-Component Molecular Conductors [Pt(dmdt)$_2$] and [Ni(dmdt)$_2$]
论文作者
论文摘要
我们使用第一原则计算构建了描述单组分分子导体[PT（DMDT）$ _ 2 $]和[Ni（DMDT）$ _ 2 $]的三轨紧密结合模型。我们表明，[ni（dmdt）$ _ 2 $]是一个迪拉克节点线系统，在（001）边缘处具有高度一维的边缘状态，类似于[pt（dmdt）$ _ 2 $]，如先前的研究所示。为了研究可能的边缘磁性，我们在存在自旋 - 轨道耦合的情况下，使用三轨式哈伯德模型中的实际空间依赖性随机相近似（RPA）来计算纵向和横向自旋敏感性。我们发现边缘旋转密度波（SDW）是由费米弧的库仑排斥和不一致的巢穴诱导的。我们还发现，可以通过极小的载体掺杂来更改边缘SDW的磁性结构，该载体在分子导体中是可控制的。
We construct three-orbital tight-binding models describing single-component molecular conductors [Pt(dmdt)$_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.
