Descriptors for dielectric constants of perovskite-type oxides by materials informatics with first-principles density functional theory.

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 wit

SUBMITTER: Noda Y 

PROVIDER: S-EPMC7054915 | biostudies-literature | 2020

REPOSITORIES: biostudies-literature