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Semiempirical and DFT computations of the influence of Tb(III) dopant on unit cell dimensions of cerium(III) fluoride
Author(s) -
Shyichuk Andrii,
Runowski Marcin,
Lis Stefan,
Kaczkowski Jakub,
Jezierski Andrzej
Publication year - 2015
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23789
Subject(s) - dopant , density functional theory , supercell , ab initio , computation , cerium , ab initio quantum chemistry methods , materials science , computational chemistry , chemistry , doping , physics , mathematics , molecule , inorganic chemistry , algorithm , thunderstorm , optoelectronics , organic chemistry , meteorology
Several computational methods, both semiempirical and ab initio, were used to study the influence of the amount of dopant on crystal cell dimensions of CeF 3 doped with Tb 3+ ions (CeF 3 :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. © 2014 Wiley Periodicals, Inc.