Enhancement of electron correlation due to the molecular dimerization in organic superconductors $β$-(BDA-TTP)$_{2}X$ ($X$=I$_3$, SbF$_6$)

We perform a first principles band calculation for quasi-two-dimensional organic superconductors $β$-(BDA-TTP)$_{2}$I$_{3}$ and $β$-(BDA-TTP)$_{2}$SbF$_{6}$. The first principles band structures between the I$_{3}$ and SbF$_{6}$ salts are apparently different. We construct a tight-binding model for each material which accurately reproduces the first principles band structure. The obtained transfer energies give the differences such as (i) larger dimerization in the I$_{3}$ salt than the SbF$_{6}$ salt, and (ii) different signs and directions of the inter-stacking transfer energies. To decompose the origin of the difference into the dimerization and the inter-stacking transfer energies, we adopt a simplified model by eliminating the dimerization effect and extract the difference caused by the inter-stacking transfer energies. From the analysis using the simplified model, we find that the difference of the band structure comes mainly from the strength of dimerization. To compare the strength of the electron correlation having roots in the band structure, we calculate the physical properties originated from the effect of the electron correlation such as the spin susceptibility applying two particle self-consistent (TPSC) method. We find that the maximum value of the spin susceptibility of the I$_{3}$ salt is larger than that of the SbF$_{6}$ salt. Hypothetically decreasing the dimerization within the model of the I$_{3}$ salt, the spin susceptibility takes almost the same value as that of the SbF$_6$ salt for the same magnitude of the dimerization. We expect that the different ground state between the I$_{3}$ and SbF$_{6}$ salt mainly comes from the strength of the dimerization which is apparently masked in the band calculation along a particular $k$-path.

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