ABSTRACT Dielectric materials that can realize downsizing and higher performance in electric devices are in demand. Perovskite-type materials of the form ABO3 are potential candidates. However, because of the numerous conceivable compositions of perovskite-type oxides, finding the best composition is technically difficult. To obtain a reasonable guideline for material design, we aim to clarify the relationship between the dielectric constants and other physical and chemical properties of perovskite-type oxides using first-principles density functional theory (DFT) and partial least-squares regression analysis. The more important factors affecting the dielectric constants are predicted based on variable importance in projection (VIP) scores. The dielectric constant strongly correlates with the ionicity of the B cations and the density of states of the conduction bands of the B cations.

中文翻译：

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用第一性原理密度泛函理论的材料信息学描述钙钛矿型氧化物的介电常数

摘要 需要能够在电子设备中实现小型化和更高性能的介电材料。ABO3 形式的钙钛矿型材料是潜在的候选材料。然而，由于钙钛矿型氧化物的成分众多，因此在技术上很难找到最佳成分。为了获得合理的材料设计指南，我们旨在使用第一性原理密度泛函理论（DFT）和偏最小二乘回归分析阐明钙钛矿型氧化物的介电常数与其他物理和化学性质之间的关系。影响介电常数的更重要的因素是根据投影中的变量重要性 (VIP) 分数来预测的。