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Register a new userAmbient pressure Dirac electron system in quasi-two-dimensional molecular conductor ${alpha}$-(BETS)$_2$I$_3$
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We investigated the precise crystal structures and electronic states in a quasi-two-dimensional molecular conductor ${alpha}$-(BETS)$_2$I$_3$ at ambient pressure. The electronic resistivity of this molecular solid shows metal-to-insulator (MI) crossover at $T_{MI}$=50 K. Our x-ray diffraction and $^{13}$C nuclear magnetic resonance experiments revealed that ${alpha}$-(BETS)$_2$I$_3$ maintains the inversion symmetry below $T_{MI}$. First-principles calculations found a pair of anisotropic Dirac cones at a general k-point, with the degenerate contact points at the Fermi level. The origin of the insulating state in this system is a small energy gap of ~2 meV opened by the spin-orbit interaction. The Z$_2$ topological invariants indicate that this system is a weak topological insulator. Our results suggest that ${alpha}$-(BETS)$_2$I$_3$ is a promising material for studying the bulk Dirac electron system in two dimensions.
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We employed first-principles density-functional theory (DFT) calculations to characterize Dirac electrons in quasi-two-dimensional molecular conductor $alpha$-(BETS)$_2$I$_3$ [= $alpha$-(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.
Effect of spin-orbit coupling (SOC) on Dirac electrons in the organic conductor $alpha$-(BETS)$_2$I$_3$ [BETS = bis(ethylenedithio)tetraselenafulvalene] has been examined by calculating electric conductivity and spin magnetic susceptibility. A tight-binding (TB) model with transfer energies consisting of real and imaginary parts is evaluated using first-principles density-functional theory calculation. The conductivity without SOC depends on both anisotropies of the velocity of the Dirac cone and the tiling of the cone. Such conductivity is suppressed by the SOC, which gives rise to the imaginary part of the transfer energy. It is shown at low temperatures that the conductivity decreases due to the SOC and the Dirac cone with linear dispersion. A nearly constant conductivity at high temperatures is obtained by an electron-phonon (e--p) scattering. Further, the property of the Dirac cone is examined for spin susceptibility, which is mainly determined by the density of states (DOS). The result is compared with the case of the organic conductor $alpha$-(BEDT-TTF)$_2$I$_3$ [BEDT-TTF=bis(ethylenedithio)tetrathiafulvalene], which provides the Dirac cone without SOC. The relevance to experiments is discussed.
We investigate the effect of strong electronic correlation on the massless Dirac fermion system, $alpha$-(BEDT-TTF)$_2$I$_3$, under pressure. In this organic salt, one can control the electronic correlation by changing pressure and access the quantum critical point between the massless Dirac fermion phase and the charge ordering phase. We theoretically study the electronic structure of this system by applying the slave-rotor theory and find that the Fermi velocity decreases without creating a mass gap upon approaching the quantum critical point from the massless Dirac fermion phase. We show that the pressure-dependence of the Fermi velocity is in good quantitative agreement with the results of the experiment where the Fermi velocity is determined by the analysis of the Shubnikov-de Haas oscillations in the doped samples. Our result implies that the massless Dirac fermion system exhibits a quantum phase transition without creating a mass gap even in the presence of strong electronic correlations.
By deriving a tight-binding model, we demonstrate a mechanism of forming a nodal line of Dirac points in a single-component molecular conductor [Pt(dmtd)$_2$] [Zhou {it et al.}, Chem. Commun. {bfseries 55}, 3327 (2019)], consisting of HOMO and LUMO. The nodal line is obtained as the intersection of two surfaces, where one corresponds to the HOMO-LUMO band crossing and another is vanishing of the HOMO-LUMO couplings due to their different symmetries. The latter property is essential for the Dirac electron in molecular conductors. The nature of the open nodal line is discussed in terms of the parity of the wavefunctions at eight TRIMs (time reversal invariant momenta).
We report on the Shubnikov de Haas (SdH) oscillations in the quasi two-dimensional molecular conductor $alpha-$(BETS)$_{2}$I$_{3}$ [BETS: bis(ethylenedithio)tetraselenafulvalene] laminated on polyimide films at 1.7 K. From the SdH phase factor, we verified experimentally that the material is in the Dirac fermion phase under pressure. $alpha-$(BETS)$_{2}$I$_{3}$ is in the vicinity of the phase transition between strongly correlated insulating and Dirac fermion phases, and is a possible candidate for an ambient-pressure molecular Dirac fermion system. However, the SdH oscillations indicate that the Berry phase is zero at ambient pressure. Under pressure, a $pi$ Berry phase emerges when the metal-insulator crossover is almost suppressed at $sim$0.5 GPa. The results contrast those for the pioneering molecular Dirac fermion system $alpha-$(BEDT-TTF)$_{2}$I$_{3}$ [BEDT-TTF: bis(ethylenedithio)tetrathiafulvalene] in which Dirac fermions and semiconducting behavior are simultaneously observed.
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