Gap opening mechanism for correlated Dirac electrons in organic compounds $\alpha$-(BEDT-TTF)$_2$I$_3$ and $\alpha$-(BEDT-TSeF)$_2$I$_3$

TL;DR

This paper investigates how electron correlations induce a gap in two-dimensional massless Dirac electrons in specific organic compounds, revealing different mechanisms such as charge ordering and dimensional reduction of spin correlations.

Contribution

It derives and analyzes ab initio low-energy Hamiltonians to identify distinct gap-opening mechanisms in two related organic Dirac electron systems.

Findings

Charge ordering opens a gap in $ ext{ET}_2 ext{I}_3$.

Dimensional reduction of spin correlations opens a gap in $ ext{BETS}_2 ext{I}_3$.

One-dimensional spin correlations develop due to anisotropic transfer integrals and electron correlations.

Abstract

To determine how electron correlations open a gap in two-dimensional massless Dirac electrons in the organic compounds $\alpha$-(BEDT-TTF)$_2$I$_3$ [$\alpha$-(ET)$_2$I$_3$] and $\alpha$-(BEDT-TSeF)$_2$I$_3$ [$\alpha$-(BETS)$_2$I$_3$], we derive and analyze $ab$ $initio$ low-energy effective Hamiltonians for these two compounds. We find that the horizontal stripe charge ordering opens a gap in the massless Dirac electrons in $\alpha$-(ET)$_2$I$_3$, while an insulating phase without explicit symmetry breaking appears in $\alpha$-(BETS)$_2$I$_3$. We clarify that the combination of the anisotropic transfer integrals and the electron correlations induces a dimensional reduction in the spin correlations, i.e., one-dimensional spin correlations develop in $\alpha$-(BETS)$_2$I$_3$. We show that the one-dimensional spin correlations open a gap in the massless Dirac electrons. Our finding paves the way for opening gaps for massless Dirac electrons using strong electronic correlations.