Ab initio phonon structure of h-YMnO3 in low-symmetry ferroelectric phase

TL;DR

This paper provides a detailed first-principles analysis of the phonon spectrum and optical properties of ferroelectric h-YMnO3, revealing insights into its vibrational modes and multiferroic behavior.

Contribution

It offers the first comprehensive ab initio study of phonon modes and optical properties in low-symmetry ferroelectric YMnO3.

Findings

Identified low-energy phonon modes and their symmetries.

Mapped phonon dispersion and density of states.

Analyzed infrared optical properties.

Abstract

We present a systematic first-principles study of the phonon spectrum of hexagonal YMnO3 in ferroelectric (multiferroic) phase. We investigated in detail the low-energy phonon modes, their dispersion, symmetry, as well as the infrared optical properties of the crystal and determined the phonon density of states.