Electronic Structure of Erbium Silicates Investigated by First-principles Method

摘要

Rare earth silicates (RE_2SiO_5 or RE_2Si_2O_7; 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 Er_2O_3-SiO_2 pseudo binary system. The crystal lattice parameters and internal atomic coordinates of Er_2SiO_5 and Er_2Si_2O_7 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.