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

We employed first-principles density-functional theory (DFT) calculations to characterize Dirac electrons in quasi-two-dimensional molecular conductor $α$-(BETS)$_2$I$_3$ [= $α$-(BEDT-TSeF)$_2$I$_3$] at a low temperature of 30K. We provide a tight-binding model with intermolecular transfer energies evaluated from maximally localized Wannier functions, where the number of relevant transfer integrals is relatively large due to the delocalized character of Se $p$ orbitals. The spin-orbit coupling gives rise to an exotic insulating state with an indirect band gap of about 2 meV. We analyzed the energy spectrum with a Dirac cone close to the Fermi level to develop an effective Hamiltonian with site-potentials, which reproduces the spectrum obtained by the DFT band structure.