Computer modelling of the reduction of rare earth dopants in barium aluminate

Study of Eu3+→Eu2+ reduction in BaAl2O4:Eu prepared in different gas atmospheres

“…In the DXAS results, we see that the reduction process is reversible, and in H 2 (g) atmosphere, some ions are stabilized in the 2+ valence state. Therefore, the reduction process reported by computer modelling in the previous work [20] is not consistent with the experimental observations presented in the present work. Thus, it is important to formulate a new mechanism of Eu reduction during the synthesis.…”

“…XANES spectra also were collected continuously during all thermal treatments (heating, setting and cooling). Based on a previous publication [20], four different gases were used as reducing agents during the heating treatment:…”

Study of surfaces and morphologies of proteic sol–gel derived barium aluminate nanopowders: An experimental and computational study

“…Thus, it is very important to examine the structure of the surface host sites. A previous study in the bulk BaAl 2 O 4 materials using the atomistic simulation showed that Eu 3þ and Eu 2þ are incorporated into Ba sites [32,40]. If the intercalation happens at the surface, large changes in the Eu environment would occur and result in a change in the splitting of the emission line.…”

Doping effect on the structural properties of Cu1−x(Ni, Zn, Al and Fe)xO samples (0<x<0.10): An experimental and computational study

“…In this way, the general utility lattice program (GULP) [17] was used to predict the structural properties discussed in this work. The details of the methodology used in the simulations have been described elsewhere [18][19][20].…”