The Origin of Ferroelectricity in Hf${}_x$ Zr${}_{1-x}$ O${}_2$: A Computational Investigation and a Surface Energy Model

Robin Materlik, Christopher Künneth, Alfred Kersch

The structural, thermal, and dielectric properties of the ferroelectric phase of HfO${}_2$, ZrO${}_2$ and Hf${}_{0.5}$ Zr${}_{0.5}$ O${}_2$ (HZO) are investigated with carefully validated de…