Analysis of Dirac Point in the Organic Conductor α-(BEDT-TTF)2I3

Abstract

The Dirac electron in the organic conductor $\alpha$-(BEDT-TTF)$_2$I$_3$ under pressure is analyzed using a tight-binding model with nearest-neighbor transfer energies and four molecules per unit cell. By noting that the Dirac point between the first and second energy bands emerges or merges followed by the level crossing at a time-reversal invariant momentum (TRIM), an effective Hamiltonian is derived on the basis of these two wave functions at the TRIM, which have different parities associated with an inversion symmetry around the inversion center. We demonstrate that the Dirac point is determined by an intersection of two kinds of lines originating from the Hamiltonian described by symmetric and antisymmetric functions around the TRIM. The present method quantitatively gives a reasonable location of the Dirac point of $\alpha$-(BEDT-TTF)$_2$I$_3$ in a wide pressure range.