Dielectric properties of nanoscale HfO2 slabs -: art. no. 052107

First principles total energy calculations have been performed to determine the extent to which surfaces impact the dielectric properties of ultrathin dielectric materials. HfO2 (001) slabs in the cubic phase with various thicknesses have been considered in this study. It was found that the induced dipole moment due to an external electric field can be cleanly partitioned into bulk and surface contributions. The bulk part of the dipole moment is linearly related to the slab thickness, and so aids in the accurate determination of the bulk polarization and the dielectric constant. This work has resulted in a simple method for calculating both the electronic and total dielectric constant of a dielectric using standard total energy methods.