Novel Dirac Electron in Single-Component Molecular Conductor [Pd(dddt)₂] (dddt = 5,6-dihydro-1,4-dithiin-2,3-dithiolate)

Abstract

Dirac electrons in a single-component molecular conductor [Pd(dddt)2] (dddt = 5,6-dihydro-1,4-dithiin-2,3-dithiolate) under pressure have been examined using a tight-binding model which consists of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) functions in four molecules per unit cell. The Dirac cone between the conduction and valence bands originates from the property that the HOMO has ungerade symmetry and the LUMO has gerade symmetry. The Dirac point forms a loop in the three-dimensional Brillouin zone, which is symmetric with respect to the plane of ky = 0, where ky is the intralayer momentum along the molecular stacking direction, i.e., with the largest (HOMO–HOMO, LUMO–LUMO) transfer energy. The parity at time reversal invariant momentum (TRIM) is calculated using the inversion symmetry around the lattice point of the crystal. It is shown that such an exotic Dirac electron can be understood from the parity of the wave function at the TRIM and also from an effective Hamiltonian.