Tight-Binding Model and Electronic Property of Dirac Nodal Line in Single-Component Molecular Conductor [Pt(dmdt)${}_2$]

Abstract

Motivated by the recent discovery of Dirac nodal line in the single-component molecular conductor [Pt(dmdt)${}_2$], we propose a three-orbital tight-binding model based on the Wannier fitting of the first-principles calculation, and address the problems of edge states, topological properties and magnetic susceptibility. We find that logarithmic peaks of the local density of states emerge near the Fermi energy, owing to pseudo-one-dimensional edge states that appear between the Dirac nodal lines. Magnetic susceptibility calculated in our model can explain the experimental result at a high temperature. In the presence of a realistic spin-orbit coupling, we show that [Pt(dmdt)${}_2$] is a topological nodal line semimetal with isolated electron and hole pockets.

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Cited by in corpus (4)

• Electronic Structure of a Single-Component Molecular Conductor [Pd(dddt)${}_2$] (dddt = 5,6-dihydro-1,4-dithiin-2,3-dithiolate) under High Pressure
• Possible Spin-Density Wave on Fermi Arc of Edge State in Single-Component Molecular Conductors [Pt(dmdt)${}_2$] and [Ni(dmdt)${}_2$]
• Nodal-line semimetal HMTSF-TCNQ: Anomalous orbital diamagnetism and charge density wave
• Fragment-orbital-dependent spin fluctuations in the single-component molecular conductor [Ni(dmdt)${}_2$]