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The Trivalent Rare‐Earth Dopant in the KBaPO 4 and KSrPO 4 Compounds: An Atomistic Simulation Study
Author(s) -
Barbosa Gilberto J.,
dos S. Rezende Marcos V.
Publication year - 2021
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.202000620
Subject(s) - dopant , ion , materials science , luminescence , doping , divalent , rare earth , crystallography , lattice (music) , lattice energy , lanthanide , crystal structure , chemical physics , chemistry , physics , optoelectronics , organic chemistry , acoustics , metallurgy
KBaPO 4 and KSrPO 4 phosphates belong to an important group of luminescent materials that have a wide range of optical applications when doped with trivalent rare‐earth (RE) ions. An atomistic simulation technique based on lattice energy minimization is used to examine the intrinsic defect process and the incorporation of a variety of trivalent RE (RE = Yb 3+ , Dy 3+ , Tb 3+ , Sm 3+ , Pr 3+ , and Ce 3+ ) dopant ions in KBaPO 4 and KSrPO 4 . Calculations suggest that intrinsic defects such as the K’ M antisite and K Frenkel are favorable, and also that the RE ions preferentially occupy divalent host sites in both structures. The K’ Ba and K’ Sr antisite defects are the most favorable charge compensation defect in KBaPO 4 and KSrPO 4 , respectively. Structural and local changes caused by trivalent dopants are also investigated.