title: Semiempirical and DFT computations of the influence of Tb(III) dopant on unit cell dimensions of cerium(III) fluoride.
abstract: Several computational methods, both semiempirical and ab initio, were used to study the influence of the amount of dopant on crystal cell dimensions of CeF3 doped with Tb(3+) ions (CeF3 :Tb(3+) ). AM1, RM1, PM3, PM6, and PM7 semiempirical parameterization models were used, while the Sparkle model was used to represent the lanthanide cations in all cases. Ab initio calculations were performed by means of GGA+U/PBE projector augmented wave density functional theory. The computational results agree well with the experimental data. According to both computation and experiment, the crystal cell parameters undergo a linear decrease with increasing amount of the dopant. The computations performed using Sparkle/PM3 and DFT methods resulted in the best agreement with the experiment with the average deviation of about 1% in both cases. Typical Sparkle/PM3 computation on a 2×2×2 supercell of CeF3:Tb3+ lasted about two orders of magnitude shorter than the DFT computation concerning a unit cell of this material.
authors.affiliation: Department of Rare Earth, Faculty of Chemistry, Adam Mickiewicz University, Grunwaldzka 6, 60-780 Poznań, Poland.
authors.forename: Andrii
authors.initials: A
authors.lastname: Shyichuk
authors.forename: Marcin
authors.initials: M
authors.lastname: Runowski
authors.forename: Stefan
authors.initials: S
authors.lastname: Lis
authors.forename: Jakub
authors.initials: J
authors.lastname: Kaczkowski
authors.forename: Andrzej
authors.initials: A
authors.lastname: Jezierski
keywords: DFT; cerium fluoride; computations; lanthanides; modelling; semiempirical