Relationship between bond stiffness and electrical energy storage capacity in oxides: Density functional calculations for h-La2O3, MgO, and BeO

We report finite electric field calculations for three representative oxide dielectrics: MgO, La2O3, and BeO. These materials have very different dielectric constants and bond stiffness. Good accord with experimental low field data is obtained. We discuss the results from the point of view of dielectric energy storage and suggest that the low dielectric constant, high bond stiffness material BeO is best from the viewpoint of energy density.