Interplay between ferroelectricity and metallicity in hexagonal YMnO$_3$

TL;DR

This study uses first-principles calculations to explore how doping influences the polar distortion in hexagonal YMnO$_3$, revealing doping-dependent behavior unique to improper geometric ferroelectrics.

Contribution

It provides the first detailed analysis of doping effects on improper geometric ferroelectricity in h-YMnO$_3$, highlighting the linear relationship and underlying mechanisms.

Findings

Hole doping suppresses polar distortion

Electron doping enhances polar distortion

Atomic substitution modifies local chemistry and geometry

Abstract

We use first-principles density functional theory to investigate how the polar distortion is affected by doping in multiferroic hexagonal yttrium manganite, h-YMnO$_3$. While the introduction of charge carriers tends to suppress the polar distortion in conventional ferroelectrics, the behavior in improper geometric ferroelectrics, of which h-YMnO$_3$ is the prototype, has not been studied to date. Using both background charge doping and atomic substitution, we find an approximately linear dependence of the polar distortion on doping concentration, with hole doping suppressing and electron doping enhancing it. We show that this behavior is a direct consequence of the improper geometric nature of the ferroelectricity. In addition to its doping effect, atomic substitution can further suppress or enhance the polar distortion through changes in the local chemistry and geometry.