Antiferromagnetic State in $\kappa$-type Molecular Conductors: Spin Splitting and Mott Gap

Abstract

We numerically investigate the dynamical properties of $\kappa$-type molecular conductors in their antiferromagnetic Mott insulating state. By treating the extended Hubbard model on the two-dimensional $\kappa$-type lattice within the Lanzcos exact diagonalization method, we calculate the one-particle spectral function $A(\boldsymbol{k}, \omega)$ and the optical absorption spectra taking advantage of twisted boundary conditions. We find spin splitting in $A(\boldsymbol{k}, \omega)$ predicted by a previous Hartree-Fock study [M. Naka et al., Nat. Commun. 10, 4305 (2019)]; namely, their up- and down-spin components become different in the general $\boldsymbol{k}$-points of the Brillouin zone, even without the spin-orbit coupling. Furthermore, we demonstrate the variation in the optical properties near the Mott gap by the presence or absence of the antiferromagnetic order, tuned by a small staggered magnetic field.