Electronic Structure of Erbium Silicates Investigated by First-Principles Method

Abstract

Rare earth silicates (RE2SiO5 or RE2Si2O7; RE=Er, Lu, Y, Yb etc.) possess a low silica activity and good thermal stability, making them good candidates for EBC top coating materials. We have performed first-principles total energy calculations for the Er2O3-SiO2 pseudo binary system. The crystal lattice parameters and internal atomic coordinates of Er2SiO5 and Er2Si2O7 are optimized, and the electronic structure and formation enthalpies are calculated. The present study provides a theoretical basis for exploring practical applications of the materials.