Ab Initio Calculations of AmO2 and PuO2 Materials

Abstract

The linearized augmented plane wave (LAPW) method within the generalized gradient approximation (GGA) based on the density functional theory (DFT) is used to investigate the properties of fluorite structure actinide oxides such as AmO2 and PuO2. This work presents the study of the behavior of 5f sates and the fully relativistic spin-orbit coupling of the actinide compounds. The value of the Fermi energy for the AmO2 and PuO2 materials is 0.80561 and 0.78551 eV, respectively. The spin dependent structures show that the energy crosses the Fermi level which shows the both materials are metallic in nature. The crystal field splitting shows the energy gap for eg and t2g states. The value of crystal field splitting is 3.2 and 4.6 eV for AmO2 and PuO2, respectively.