Dielectric Properties of Simple and Complex Oxides from First Principles

Abstract

We review the formalism available in first-principles densityfunctional theory meth- ods for the computation of the dielectric response of periodic insulators. Drawing on previous theoretical work, we discuss the sources and magnitudes of errors in these calculations. For perovskites and related oxide materials, we compare theoretical re- sults with available experimental data on dielectric response and on related properties such as optical absorption by IR-active phonons. Giant dielectric response is related tothesoftvibrational modes and the near-divergence of Born effective charges in the vicinity of ferroelectric and metal–nonmetal transitions, respectively. We include discussions of electric field tunability, dielectric loss, andfinite-size effects inthin films. Thismicroscopic analysis is used to develop guidelines inthe searchfor new high-dielectric-constant materials. We discuss methods to model and simulate di- electric response ofinhomogeneous materials (e.g. composites).Themicroscopic analysis is used to develop guidelines inthe searchfor new high-dielectric-constant materials. 1.