Rational design of inorganic dielectric materials with expected permittivity

Congwei Xie, Artem R. Oganov, Dong Dong, Ning Liu, Duan Li, Tekalign Terfa Debela

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)


Techniques for rapid design of dielectric materials with appropriate permittivity for many important technological applications are urgently needed. It is found that functional structure blocks (FSBs) are helpful in rational design of inorganic dielectrics with expected permittivity. To achieve this, coordination polyhedra are parameterized as FSBs and a simple empirical model to evaluate permittivity based on these FSB parameters is proposed. Using this model, a wide range of examples including ferroelectric, high/low permittivity materials are discussed, resulting in several candidate materials for experimental follow-up.

Original languageEnglish
Article number16769
JournalScientific Reports
Publication statusPublished - 30 Nov 2015


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