Computer modelling of undoped and Eu3+-doped LiLa(WO4)2

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Abstract

In this work, computer modelling of the undoped and Eu3+-doped LiLa(WO4)2 structure was successfully achieved by energy minimization and mean field theory. The results were compared with experimental data previously published and are in good agreement with them. A linear regression of the lattice parameters was also proposed as a function of the dopant concentration. The lattice ordering was evaluated to understand the possibility of structural changes in the crystal. Regarding the optical luminescence, the concentration limit of Eu doping was also determined. (© 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)

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