Ab initio calculation of relative permittivity of La-doped HfO2

First principles calculations of HfO2 and La-doped HfO2 structures were carried out to investigate the effect of La doping on the relative permittivity of HfO2 films. In this study 6.25% of La was incorporated into HfO2. Upon examination, we found out that La addition increased the value of the relative permittivity from 19 to 26 and this was because the La-induced distortion increased the range of frequencies that contribute to the IR-active modes.