论文标题
域对BATIO $ _3 $的骨质四部曲过渡的影响：一项从头开始研究
Impact of domains on the orthorhombic-tetragonal transition of BaTiO$_3$: an ab initio study
论文作者
论文摘要
我们研究了Batio $ _3 $的四方和正骨相之间的多域结构，以及域壁的存在对中间相变的影响。我们专注于各种类型的域壁及其与外部电场耦合导致的过渡温度的变化。在这项研究中，我们对有效的哈密顿量进行了有效的哈密顿量进行分子动力学模拟。在确认该模型适用于多域配置后，我们表明相变温度在很大程度上取决于域壁的存在。值得注意的是，我们表明弹性90 $^{\ circ} $壁可以大大减少热磁滞。进一步的分析表明，过渡温度的变化可以归因于两个主要因素 - 域和域壁宽度内的壁引起的远程单斜畸变。我们还表明，与该领域的耦合进一步促进了正骨90 $^{\ circ} $壁的热滞后，从而使这种配置对未来的应用有吸引力。
We investigate the multi-domain structures in the tetragonal and orthorhombic phases of BaTiO$_3$ and the impact of the presence of domain walls on the intermediary phase transition. We focus on the change in the transition temperatures resulting from various types of domain walls and their coupling with an external electric field. We employ molecular dynamics simulations of an ab initio effective Hamiltonian in this study. After confirming that this model is applicable to multi-domain configurations, we show that the phase transition temperatures strongly depend on the presence of domains walls. Notably we show that elastic 90$^{\circ}$ walls can strongly reduce thermal hysteresis. Further analysis shows that the change in transition temperatures can be attributed to two main factors - long-range monoclinic distortions induced by walls within domains and domain wall widths. We also show that the coupling with the field further facilitates the reduction of thermal hysteresis for orthorhombic 90$^{\circ}$ walls making this configuration attractive for future applications.
