Descriptors for dielectric constants of perovskite-type oxides by materials informatics with first-principles density functional theory. Issue 1 (31st January 2020)

• Record Type: Journal Article
• Authors: Noda, Yusuke; Otake, Masanari; Nakayama, Masanobu
• Is Part Of: Science and technology of advanced materials. Volume 21:Issue 1(2020)
• Page Start: 92
• Page End: 99
• Publication Date: 2020-01-31
• Subjects: Perovskite-type oxides -- partial least-squares regression analysis -- first-principles calculations -- materials informatics -- dielectric materials; 202 Dielectrics / Piezoelectrics / Insulators -- 401 1st principle calculations -- 404 Materials informatics / Genomics; Materials -- Technological innovations -- Periodicals; 620.112
• DOI: 10.1080/14686996.2020.1724824
• Languages: English
• ISSNs: 1468-6996

Abstract

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. GRAPHICAL ABSTRACT: uf0001