Estimation of the charge state of Th implanted in SiO2 in the different atomic environment

Abstract

In this work the investigation of the charge states of thorium implanted in SiO2 is in different atomic environments and at different concentrations is presented.. Th was considered as interstitial and substitutional impurity in model cells of 6, 48 and 96 atoms. The estimations of the Bader effective charges of Th was derived from the electronic charge density n(r) calculated in DFT full relativistic PAW pseudopotential approximation. The change in the electron density of thorium due to the environment in the cells was estimated in comparison with the free atomic state.