Semiempirical and DFT computations of the influence of Tb(III) dopant on unit cell dimensions of cerium(III) fluoride. Issue 3 (18th November 2014)

• Record Type: Journal Article
• Authors: Shyichuk, Andrii; Runowski, Marcin; Lis, Stefan; Kaczkowski, Jakub; Jezierski, Andrzej
• Is Part Of: Journal of computational chemistry. Volume 36:Issue 3(2015)
• Page Start: 193
• Page End: 199
• Publication Date: 2014-11-18
• Subjects: Chemistry -- Data processing -- Periodicals; 542.85
• DOI: 10.1002/jcc.23789
• Languages: English
• ISSNs: 0192-8651

Abstract

<abstract abstract-type="main"> <title> <x xml:space="preserve">Abstract</x> </title> <p>Several computational methods, both semiempirical and <italic>ab initio, </italic> 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. <italic>Ab initio</italic> 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.</p> </abstract>