Gallium preference for the occupation of tetrahedral sites in Lu.sub.3./sub.(Al.sub.5-x./sub.Ga.sub.x./sub.)O.sub.12./sub. multicomponent garnet scintillators according to solid-state nuclear magnetic resonance and density functional theory calculations

0504691 - FZÚ 2020 RIV GB eng J - Journal Article
Zagorodniy, Yu.O. - Chlan, V. - Štěpánková, H. - Fomichov, Y. - Pejchal, Jan - Laguta, Valentyn - Nikl, Martin
Gallium preference for the occupation of tetrahedral sites in Lu₃(Al_5-xGa_x)O₁₂ multicomponent garnet scintillators according to solid-state nuclear magnetic resonance and density functional theory calculations.
Journal of Physics and Chemistry of Solids. Roč. 126, Mar (2019), s. 93-104. ISSN 0022-3697. E-ISSN 1879-2553
R&D Projects: GA ČR GA17-09933S
Institutional support: RVO:68378271
Keywords : density functional theory calculation * Lu₃Al_5-xGa_xO₁₂ * solid-state nuclear magnetic resonance spectroscopy
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 3.442, year: 2019
Method of publishing: Limited access
https://doi.org/10.1016/j.jpcs.2018.10.027

In this study, the distributions of aluminum and gallium atoms over the tetrahedral and octahedral sites in the garnet structure were investigated in mixed Lu3Al5-xGaxO12 crystals by using 27Al and 71Ga magic angle spinning nuclear magnetic resonance (NMR) and single crystal 71Ga NMR. The experimental study was supported by theoretical calculations based on density functional theory (DFT) in order to predict the trends in terms of the substitutions of Al by Ga in the mixed garnets. Both the experimental and theoretical results indicated the nonuniform distribution of Al and Ga over the tetrahedral and octahedral sites in the garnet structure, with a strong preference for Ga occupying the tetrahedral sites in the garnet structure at all Ga concentrations, despite Ga having a larger ionic radius than Al and tetrahedrons being smaller than octahedrons.

Permanent Link: http://hdl.handle.net/11104/0296270