This paper describes a computational study of the mixed metal fluorides LiCaAlF 6 and LiSrAlF 6 , which have potential technological applications when doped with a range of elements, especially those from the rare earth series. Potentials are derived to represent the structure and properties of the undoped materials, then defect properties are calculated, and finally solution energies for rare earth elements are calculated, enabling preferred dopant sites and charge compensation mechanisms to be predicted.
This paper describes computer modelling of thorium doping in crystalline LiCaAlF(6) and LiSrAlF(6). The study has been motivated by the interest in using these materials as hosts for (229)Th nuclei, which are being investigated for use as frequency standards. The dopant sites and form of charge compensation are obtained; this information is essential for the further development and optimization of these devices.
This paper describes a computational study of the mixed metal fluorides
LiCaAlF6 and
LiSrAlF6, doped with
divalent (Pb2+, Co2+ and
Ni2+),
trivalent (Cr3+, Fe3+ and
Y3+) and
tetravalent (Si4+) ions. For each of the frameworks, all three cation sites were considered, as well
as a range of charge compensation mechanisms. For the divalent dopants,
substitution at the divalent host site is preferred, whilst for the trivalent dopants,
Co3+ and
Fe3+ prefer
the Al3+
site, and Y3+
shows behaviour similar to the rare earths. Finally, it is found that
Al3+ is the preferred site
for substitution by Si4+
in both host frameworks.
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