Structural, elastic, vibrational and electronic properties of amorphous Sm2O3 from Ab Initio calculations

Abstract

Rare earth oxides have shown great promise in a variety of applications in their own right, and as the building blocks of complex oxides. A great deal of recent interest has been focused on Sm2O3, which has shown significant promise as a high-k dielectric and as a ReRAM dielectric. Experimentally, these thin films range from amorphous, through partially crystalline, to poly-crystalline, dependent upon the synthetic conditions. Each case presents a set of modelling challenges that need to be defined and overcome. In this work, the problem of modelling amorphous Sm2O3 is tackled, developing an atomistic picture of the effect of amorphization on Sm2O3 from a structural and electronic structure perspective.