Abstract
We review the formalism available in first-principles density functional theory methods 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 results with available experimental data on dielectric response and on related properties such as optical absorption by IR-active phonons. Giant dielectric response is related to the soft vibrational 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, and finite-size effects in thin films. This microscopic analysis is used to develop guidelines in the search for new high-dielectric-constant materials. We discuss methods to model and simulate dielectric response of inhomogeneous materials (e.g. composites). The microscopic analysis is used to develop guidelines in the search for new high-dielectric-constant materials.
Keywords
- Local Density Approximation
- Dielectric Response
- Dielectric Tensor
- Giant Dielectric Response
- Lectric Response
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.
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Waghmare, U., Rabe, K. (2005). Dielectric Properties of Simple and Complex Oxides from First Principles. In: Demkov, A.A., Navrotsky, A. (eds) Materials Fundamentals of Gate Dielectrics. Springer, Dordrecht. https://doi.org/10.1007/1-4020-3078-9_6
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