Structural and electronic properties of (BEDT-TTF)$_2$I$_3$ organic
  charge transfer salts in the $\alpha$-, $\beta$- and $\kappa$-phases

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Abstract

(BEDT-TFF)$_2$I$_3$ charge transfer salts are reported to show superconductivity and pressure induced quasi two-dimensional Dirac cones at the Fermi level. By performing state of the art ab initio calculations in the framework of density functional theory, we investigate the structural and electronic properties of the three most prominent structural phases $\alpha$, $\beta$ and $\kappa$. From symmetry analysis we come to the conclusion that even under high pressure a tiny gap remains for the $\alpha$-phase. For the nonsymmophic $\kappa$-phase, under a chemical strain induced by the substitution I$\rightarrow$F, we find a topologically protected Dirac point. The calculated electronic structures presented here are added to the organic materials database (OMDB).

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Is Open Access

Van der Waals density functionals applied to solids

(2013)

The van der Waals density functional (vdW-DF) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)] is a promising approach for including dispersion in approximate density functional theory exchange-correlation functionals. Indeed, an improved description of systems held by dispersion forces has been demonstrated in the literature. However, despite many applications, standard general tests on a broad range of materials are lacking. Here we calculate the lattice constants, bulk moduli, and atomization energies for a range of solids using the original vdW-DF and several of its offspring. We find that the original vdW-DF overestimates lattice constants in a similar manner to how it overestimates binding distances for gas phase dimers. However, some of the modified vdW functionals lead to average errors which are similar to those of PBE or better. Likewise, atomization energies that are slightly better than from PBE are obtained from the modified vdW-DFs. Although the tests reported here are for "hard" solids, not normally materials for which dispersion forces are thought to be important, we find a systematic improvement in cohesive properties for the alkali metals and alkali halides when non-local correlations are accounted for.