Magnetic properties of polyacetylene: Exploring electronic correlation effects through first-principles modeling

TL;DR

This paper investigates how electronic correlation effects influence the magnetic properties of polyacetylene using first-principles DFT calculations, revealing potential magnetic states and complex physics akin to cuprates.

Contribution

It provides the first ab initio analysis of electronic correlation effects on the magnetic properties of polyacetylene, highlighting their role in stabilizing magnetic states.

Findings

Correlation effects can stabilize magnetic states in polyacetylene

Different exchange-correlation functionals influence magnetic stability

Polyacetylene exhibits complex physics similar to cuprates

Abstract

Polyacetylene, a simple yet fascinating polymer, has been of great interest for its unique electronic properties. However, the role of electronic correlation effects in polyacetylene still has not been explored fully on an ab initio basis. Using density functional theory (DFT) and a range of exchange-correlation functionals -- including GGA, meta-GGA, and hybrid functionals -- we demonstrate that correlation effects can possibly stabilize a magnetic state as a competing order on the $\pi$-conjugated carbon $p$ orbitals. Our study highlights the complexity of physics of polyacetylene and suggests similarities with the physics of the cuprates.