Antiferromagnetic State in κ-type molecular conductors: Spin splitting and mott gap

Hitoshi Seo, Makoto Naka

Research output: Contribution to journalArticlepeer-review

Abstract

We numerically investigate the dynamical properties of κ-type molecular conductors in their antiferromagnetic Mott insulating state. By treating the extended Hubbard model on the two-dimensional κ-type lattice within the Lanzcos exact diagonalization method, we calculate the one-particle spectral function Aðk; !Þ and the optical absorption spectra taking advantage of twisted boundary conditions. We find spin splitting in Aðk; !Þ 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 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 caused by the presence or absence of the antiferromagnetic order, tuned by a small staggered magnetic field.

Original languageEnglish
Article number064713
Journaljournal of the physical society of japan
Volume90
Issue number6
DOIs
Publication statusPublished - 2021 Jun 15

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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