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Inne
Semiempirical and DFT computations of the influence of Tb(III) dopant on unit cell dimensions of cerium(III) fluoride.
Autorzy
Rok wydania
2015
Czasopismo
Journal of Computational Chemistry
Numer woluminu
36
Strony
193-199
DOI
10.1002/jcc.23789
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
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 Tb3+ ions (CeF3:Tb3+). 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 initiocalculations 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.
Słowa kluczowe
cerium fluoride, lanthanides, semiempirical, density functional theory, modelling, computations
Adres publiczny
http://dx.doi.org/10.1002/jcc.23789
Strona internetowa wydawcy
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