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We employed first-principles density-functional theory (DFT) calculations tocharacterize Dirac electrons in quasi-two-dimensional molecular conductor$\alpha$-(BETS)$_2$I$_3$ [= $\alpha$-(BEDT-TSeF)$_2$I$_3$] at a low temperatureof 30K. We provide a tight-binding model with intermolecular transfer energiesevaluated from maximally localized Wannier functions, where the number ofrelevant transfer integrals is relatively large due to the delocalizedcharacter of Se $p$ orbitals. The spin-orbit coupling gives rise to an exoticinsulating state with an indirect band gap of about 2 meV. We analyzed theenergy spectrum with a Dirac cone close to the Fermi level to develop aneffective Hamiltonian with site-potentials, which reproduces the spectrumobtained by the DFT band structure.

the european physical journal. b, condensed matter physics/european physical journal. b, condensed matter and complex systems

First-principles study of the effective Hamiltonian for Dirac fermions  with spin-orbit coupling in two-dimensional molecular conductor  $\alpha$-(BETS)$_2$I$_3$