基于密度泛函理论和非平衡格林函数方法的纳米铁电电容器原子建模

D. Stradi, U. G. Vej-Hansen, P. Khomyakov, Maeng-Eun Lee, G. Penazzi, A. Blom, J. Wellendorff, S. Smidstrup, K. Stokbro
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引用次数: 0

摘要

我们提出了基于密度泛函理论和非平衡格林函数方法的第一性原理原子方法来研究施加偏置电压下金属-绝缘体-金属电容器的电子和结构响应。我们通过在两种典型情况下验证了我们的方法的有效性,其中包括有限偏置结构松弛效应对于描述器件行为至关重要:由于施加偏置电压而在拟电SRO|STO|SRO电容器中形成介电死层,以及由于外电场而导致的铁电SRO|BTO|SRO电容器的开关行为。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Atomistic Modeling Of Nanoscale Ferroelectric Capacitors Using a Density Functional Theory And Non-Equilibrium Green’s-Function Method
We propose a first-principles atomistic method based on density functional theory and the non-equilibrium Green’s-function method to investigate the electronic and structural response of metal-insulator-metal capacitors under applied bias voltages. We validate our method by showing its usefulness in two paradigmatic cases where including finite-bias structural relaxation effects is critical to describe the device behavior: formation of dielectric dead layers in a paraelectric SRO|STO|SRO capacitor due to an applied bias voltage, and the switching behavior of a ferroelectric SRO|BTO|SRO capacitor due to an external electric field.
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