Crystal structure of impurity centers Eu3+ and Dy3+ in Re2Ti2O7 (Re=Gd,Tb) crystals: ab initio calculation
https://doi.org/10.26907/mrsej-24203
Abstract
Within the framework of the DFT approach, with a hybrid functional PBE0 that takes into account the contribution of nonlocal exchange in the Hartree-Fock formalism, the structure of impurity centers Gd2Ti2O7:Eu3+, Gd2Ti2O7 :Dy3+ and Tb2Ti2O7:Eu3+ was calculated. It has been shown that there is practically no lattice distortion in these impurity centers.
Supporting agencies: This study was supported by the Ministry of Education and Science of the Russian Federation (project No. FEUZ-2023-0017)
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Review
For citations:
Chernyshev V.A. Crystal structure of impurity centers Eu3+ and Dy3+ in Re2Ti2O7 (Re=Gd,Tb) crystals: ab initio calculation. Magnetic Resonance in Solids. 2024;26(2):24203 (5 pp.). https://doi.org/10.26907/mrsej-24203
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