论文标题
使用密度功能理论和贝叶斯优化
Prediction of perovskite-related structures in ACuO$_{3-x}$ (A $=$ Ca, Sr, Ba, Sc, Y, La) using density functional theory and Bayesian optimization
论文作者
论文摘要
钙钛矿型过渡金属氧化物中的氧气空位顺序在外来电子特性的出现中起着重要作用，这是超导粉末的特征。在这项研究中，通过密度功能理论计算，我们通过密度功能理论计算预测了Acuo $ _ {3-X} $ _ {3-X} $ _ {3-X} $ _ {3-X} $中的缺氧钙钛矿结构的稳定性。我们介绍了集群扩展方法，高斯工艺和贝叶斯优化的组合，以在相当数量的候选物中找到稳定的缺氧结构。我们的计算不仅重现了报道的结构，还表明存在几种未知的缺氧钙钛矿结构，其中一些结构在高压下稳定。这项工作证明了当前计算程序在阐明强相关氧化物的结构稳定性具有较高耐受性的氧气缺乏症中的结构稳定性。
Oxygen vacancy ordering in perovskite-type transition-metal oxides plays an important role in the emergence of exotic electronic properties, as typified by superconducting cuprates. In this study, we predict the stability of oxygen-deficient perovskite structures in ACuO$_{3-x}$ (A $=$ Ca, Sr, Ba, Sc, Y, La) by density functional theory calculation. We introduce a combination of the cluster expansion method, Gaussian process, and Bayesian optimization to find stable oxygen-deficient structures among a considerable number of candidates. Our calculations not only reproduce the reported structures but suggest the presence of several unknown oxygen-deficient perovskite structures, some of which are stabilized at high pressures. This work demonstrates the great applicability of the present computational procedure for the elucidation of the structural stability of strongly correlated oxides with a large tolerance to oxygen deficiency.
