论文标题
应变和膜厚度对HFO2菱形相稳定性的影响
Effects of Strain and Film Thickness on the Stability of the Rhombohedral Phase of HfO2
论文作者
论文摘要
基于HFO2的超薄薄膜中铁电极化的发现引起了很大的兴趣，因为它们在数据存储中的潜在应用。最近，提出了一种新的3M菱形阶段，是导致[111]面向面向的HF0.5ZR0.5O2薄膜中铁电性出现的原因，但是在此类膜中铁电化的基本机制仍然很熟悉。在本文中，我们采用密度功能理论计算来研究R3M HFO2相的结构和极化特性。我们发现，膜厚度和平面压缩应变效应在稳定R3M相的过程中起着关键作用，从而导致[111]面向的R3M HFO2的鲁棒铁电性。
The discovery of ferroelectric polarization in HfO2-based ultrathin films has spawned a lot of interest due to their potential applications in data storage. Recently, a new R3m rhombohedral phase was proposed to be responsible for the emergence of ferroelectricity in the [111]-oriented Hf0.5Zr0.5O2 thin films, but the fundamental mechanism of ferroelectric polarization in such films remains poorly understood. In this paper, we employ density-functional-theory calculations to investigate structural and polarization properties of the R3m HfO2 phase. We find that the film thickness and in-plane compressive strain effects play a key role in stabilizing the R3m phase leading to robust ferroelectricity of [111]-oriented R3m HfO2.
