Rational design of inorganic dielectric materials with expected permittivity.

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

doi:10.1038/srep16769

Abstract

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.

Highlights

Can be used to determine permittivity[21,22]
We suggest a simplified empirical model with each type of coordination polyhedra characterized by two parameters: electronic polarizability α and ionic oscillator strength η
This means that dielectric materials with expected permittivity could be constructed by selecting appropriate coordination polyhedra

Summary

Introduction

Can be used to determine permittivity[21,22]. Rignanese et al.[22] proposed an empirical model to calculate permittivity, for each coordination polyhedron using three characteristic parameters (electronic polarizability α, charge Z, and force constant C). We suggest a simplified empirical model with each type of coordination polyhedra characterized by two parameters: electronic polarizability α and ionic oscillator strength η. With the crystal structures of these compounds obtained from Materials Project[1], we performed full structure relaxation before calculating permittivity using the density functional perturbation theory (DFPT25) approach.

Results

Conclusion