Ab Initio Phonon Structure of h-YMnO₃ in Low-Symmetry Ferroelectric Phase

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.

Acknowledgments

For many fruitful discussions we thank Prof. Dr. Stanislav Kamba and Dr. Ivetta Slipukhina. We gratefully acknowledge the support by the Young Investigators Group Program of the Helmholtz association (Contract VH-NG-409), as well as the support of the Jülich Supercomputer Center.