The Crystal Structure of Rare Earth Impurity Centers R~(3+) in Y3AI5O_(12): Ab Initio Calculations

摘要

In this paper we carried out the ab initio calculations of the impurity centers Y_3Al_5O_(12): R~(3+) (R=La-Lu) by investigation doped crystal structure and its elastic properties. The crystal structure of impurity centers was investigated and the elastic constants of the crystals RE_3A1_5O_(12) (RE= Y, La-Lu) were calculated. The effect of hydrostatic pressure on the elastic properties of RE_3A1_5O_(12) (RE= Y, La-Lu) was investigated also. Ab initio calculations were performed in periodic CRYSTAL code within the framework of the MO LCAO approach by using hybrid DFT functionals. The results obtained can be used to interpret experimental data and predict the new properties of YAG: R~(3 +) laser materials.