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

Takao Tsumuraya, Reizo Kato, Yoshikazu Suzumura

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 an…