The origin of ferroelectricity in Hf1−xZrxO2: A computational investigation and a surface energy model

Materlik, R.; Künneth, C.; Kersch, A.

doi:10.1063/1.4916707

Public

The origin of ferroelectricity in Hf1−xZrxO2: A computational investigation and a surface energy model

Published in Journal of Applied Physics • Apr 7, 2015

Authors:

R. Materlik

C. Künneth

A. Kersch

Abstract

The structural, thermal, and dielectric properties of the ferroelectric phase of HfO2, ZrO2, and Hf0.5Zr0.5O2 (HZO) are investigated with carefully validated density functional computations. We find that the free bulk energy of the ferroelectric orthorhombic Pca21 phase is unfavorable compared to th...

Subject

Ferroelectricity

Materials science

Condensed matter physics

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