论文标题
方向依赖性的外侧结构域壁中的氧化锆二锆及其梯度能量系数：第一原理研究
Direction-Dependent Lateral Domain Walls in Ferroelectric Hafnium Zirconium Oxide and their Gradient Energy Coefficients: A First Principles Study
论文作者
论文摘要
为了理解和利用基于氧化锆铁二锆（HZO）的设备的物理机制，需要清楚地了解域相互作用，它们的动态，负电容效应和其他多域特征。这些关键属性取决于梯度能量系数（G）量化的相邻域之间的耦合。此外，HZO具有独特的方向依赖于侧面多域配置。为了深入了解多域效应，需要对G进行彻底分析。在这项工作中，分析了与HZO侧域壁相对应的多域构型和域生长机制的能量，并使用第一原理密度的功能理论计算对梯度能量系数进行分析。这些结果表明，一个侧向表现出以下特征：i）dw是超偏见的，域的生长发生在单位单位单位单位，ii）g的价值为负，以$ 10^{ - 12} vm^{3} vm^{3} c^{-1} $，以及III III（III）g降低（增加）的（fressiquess）（tensile）（tensile）（tensile）（Tensile）（tensile）。相反，在另一个侧向方向上，观察到以下属性：i）dW是逐渐的，域的生长发生在半单位细胞的量子中，ii）g是正的，$ 10^{ - 10} vm^{3} vm^{3} c^{ - 1} $，and iii）g会增加（降低（降低），并增加了（降低）。
To understand and harness the physical mechanisms of ferroelectric Hafnium Zirconium Oxide (HZO)-based devices, there is a need for clear understanding of domain interactions, their dynamics, negative capacitance effects, and other multi-domain characteristics. These crucial attributes depend on the coupling between neighboring domains quantified by the gradient energy coefficient (g). Furthermore, HZO has unique orientation-dependent lateral multidomain configurations. To develop an in-depth understanding of multi-domain effects, there is a need for thorough analysis of g. In this work, the energetics of multidomain configurations and domain growth mechanism corresponding to lateral domain walls of HZO are analyzed and gradient energy coefficients are quantified using first-principles Density Functional Theory calculations. These results indicate that one lateral direction exhibits the following characteristics: i) DW is ultra-sharp and domain growth occurs unit-cell-by-unit-cell, ii) the value of g is negative and in the order of $10^{-12} Vm^{3}C^{-1}$, and iii) g reduces (increases) with compressive (tensile) strain. In contrast, in the other lateral direction, the following attributes are observed: i) DW is gradual and domain growth occurs in quanta of half-unit-cell, ii) g is positive and in the order of $10^{-10} Vm^{3}C^{-1}$, and iii) g increases (reduces) with compressive (tensile) strain.
