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Computer modelling of thorium doping in LiCaAlF6 and LiSrAlF6: application to the development of solid state optical frequency devices

Robert A Jackson1,5, Jomar B Amaral2, Mario E G Valerio2, David P DeMille3 and Eric R Hudson4

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This paper describes computer modelling of thorium doping in crystalline LiCaAlF6 and LiSrAlF6. The study has been motivated by the interest in using these materials as hosts for 229Th 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.


PACS

82.20.Wt Computational modeling; simulation

61.72.J- Point defects and defect clusters

61.72.up Other materials

Subjects

Condensed matter: structural, mechanical & thermal

Chemical physics and physical chemistry

Dates

Issue 32 (12 August 2009)

Received 19 March 2009, in final form 4 June 2009

Published 20 July 2009



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