First-principles study of the effective Hamiltonian for Dirac fermions with spin-orbit coupling in two-dimensional molecular conductor $$\alpha $$ α -(BETS) $$_2 \hbox {I}_3$$ 2 I 3

Takao Tsumuraya () and Yoshikazu Suzumura
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Takao Tsumuraya: Kumamoto University
Yoshikazu Suzumura: Nagoya University

The European Physical Journal B: Condensed Matter and Complex Systems, 2021, vol. 94, issue 1, 1-11

Abstract: Abstract We employed first-principles density-functional theory (DFT) calculations to characterize Dirac electrons in quasi-two-dimensional molecular conductor $$\alpha $$ α -(BETS) $$_2 \hbox {I}_3$$ 2 I 3 [= $$\alpha $$ α -(BEDT–TSeF) $$_2 \hbox {I}_3$$ 2 I 3 ] at a low temperature of 30 K. 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. Graphic abstract

Date: 2021
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DOI: 10.1140/epjb/s10051-020-00038-y

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