Descriptors for dielectric constants of perovskite-type oxides by materials informatics with first-principles density functional theory
Yusuke Noda, Masanari Otake, Masanobu Nakayama
Abstract
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.