The crystal structure of rare earth impurity centers R3+ in Y3Al5O12: Ab Initio calculations

Abstract

Abstract. In this paper we carried out the ab initio calculations of the impurity centers Y 3 Al 5 O 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 3 Al 5 O 12 (RE = Y, La-Lu) were calculated. The effect of hydrostatic pressure on the elastic properties of RE 3 Al 5 O 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.

Luminescent Solar Power—PV/Thermal Hybrid Electricity Generation for Cost-Effective Dispatchable Solar Energy

“…These materials also have a high EQE when doped in transparent matrices such as single-crystal (SC) and polycrystalline (ceramic) yttrium aluminum garnet (YAG), replacing different elements in the lattice 29,30 . The high EQE is retained at high temperatures due to the isolation of the electronic transitions from the phonons 25 .…”

“…For a 1.1 eV PV cell’s bandgap, ideal for the solar spectrum, the rare-earth (RE) elements neodymium (Nd 3+ ) and ytterbium (Yb 3+ ) with emission lines around 1 μm are a perfect fit . These materials also have a high EQE when doped in transparent matrices such as single-crystal (SC) and polycrystalline (ceramic) yttrium aluminum garnet (YAG), replacing different elements in the lattice. , The high EQE is retained at high temperatures because of the isolation of the electronic transitions from the phonons . Common materials used for broad absorption and sensitization of Nd 3+ , as used for flash-pumped lasers, − are cerium (Ce 3+ ) and chromium (Cr 3+ ).…”