Effective Hamiltonian of Topological Nodal Line Semimetal in Single-Component Molecular Conductor [Pd(dddt)${}_2$] from First-Principles

Abstract

Using first-principles density-functional theory calculations, we obtain the non-coplanar nodal loop for a single-component molecular conductor [Pd(dddt)${}_2$] consisting of HOMO and LUMO with different parity. Focusing on two typical Dirac points, we present a model of an effective 2 $\times$ 2 matrix Hamiltonian in terms of two kinds of velocities associated with the nodal line. The base of the model is taken as HOMO and LUMO on each Dirac point, where two band energies degenerate and the off diagonal matrix element vanishes. The present model, which reasonably describes the Dirac cone in accordance with the first-principles calculation, provides a new method of analyzing electronic states of a topological nodal line semimetal.

5 pages, 4 figures

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Cited by in corpus (9)

• Ambient pressure Dirac electron system in quasi-two-dimensional molecular conductor $\alpha$-(BETS)${}_2$I${}_3$
• First-principles study of the effective Hamiltonian for Dirac fermions with spin-orbit coupling in two-dimensional molecular conductor $\alpha$-(BETS)${}_2$I${}_3$
• Electronic Structure of a Single-Component Molecular Conductor [Pd(dddt)${}_2$] (dddt = 5,6-dihydro-1,4-dithiin-2,3-dithiolate) under High Pressure
• A tight-binding model of an ambient-pressure molecular Dirac electron system
• Role of Velocity Field and Principal Axis of Tilted Dirac Cones in Effective Hamlitonan of Non-Coplanar Nodal Loop
• Tight-Binding Model and Electronic Property of Dirac Nodal Line in Single-Component Molecular Conductor [Pt(dmdt)${}_2$]
• Electric Transport of Nodal Line Semimetal in Single-Component Molecular Conductor
• Possible Spin-Density Wave on Fermi Arc of Edge State in Single-Component Molecular Conductors [Pt(dmdt)${}_2$] and [Ni(dmdt)${}_2$]
• Fragment-orbital-dependent spin fluctuations in the single-component molecular conductor [Ni(dmdt)${}_2$]