论文标题
应变对SR2SNO4 ruddlesden-Popper氧化物的地下结构的应变效应
Strain effect on the ground-state structure of Sr2SnO4 Ruddlesden-Popper oxides
论文作者
论文摘要
Ruddlesden-Popper（RP）氧化物（a $ _ {n+1} $ b $ _n $ _n $ o $ _ {3n+1} $）由perovskite（abo $ _3 $）$ _ N $板组成，可以托管比perovskite counterparts的多种结构变种。这使得RP氧化物的准确结构确定更具挑战性。在这项研究中，我们调查了$ n = 1 $ rp sr $ _2 $ sno $ _4 $的结构相图，这是碱性地球量升高之一，通过使用基于组理论的对称性分析和第一原则计算，对于光电电子应用来说是有希望的。我们探讨了不同动力学不稳定性的对称性破坏效应，预测了它们导致的阶段的能量，并考虑了不同的（双轴应变和静水压力）边界条件。我们还解决了结构变化对电子结构的影响，并发现压缩双轴应变驱动SR $ _2 $ sno $ _4 $ $ _4 $进入具有更宽的带隙和较低电子有效质量的政权。
Ruddlesden-Popper (RP) oxides (A$_{n+1}$B$_n$O$_{3n+1}$) comprised of perovskite (ABO$_3$)$_n$ slabs can host a wider variety of structural distortions than their perovskite counterparts. This makes accurate structural determination of RP oxides more challenging. In this study, we investigate the structural phase diagram of $n=1$ RP Sr$_2$SnO$_4$, one of alkaline earth stannates that are promising for opto-electronic applications by using group theory-based symmetry analysis and first-principles calculations. We explore the symmetry breaking effects of different dynamical instabilities, predict the energies of phases they lead to, and take into account different (biaxial strain and hydrostatic pressure) boundary conditions. We also address the effect of structural changes on the electronic structure and find that compressive biaxial strain drives Sr$_2$SnO$_4$ into a regime with wider bandgap and lower electron effective mass.
