Lattice dynamics and electronic structure of mixed halofluoride scintillators under high pressure

V, Kanchana and N, Yedukondalu and G, Vaitheeswaran (2015) Lattice dynamics and electronic structure of mixed halofluoride scintillators under high pressure. In: SOLID STATE PHYSICS: Proceedings of the 59th DAE Solid State Physics Symposium, 16–20 December 2014, Tamilnadu, India.

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Abstract

We report the structural, lattice dynamics and electronic structure of mixed halo-fluoride scintillators MClF (M = Ca, Sr) based on density functional theory within generalized gradient approximation. The pressure dependent structural parameters and zone centered phonon frequencies are in reasonable agreement with the available experimental data. Both the structures are dynamically stable up to 50 GPa. MClF compounds are found to have a direct band gap along Γ−Γ direction at ambient as well as under pressure. It is found that these materials can serve as good storage phosphors in the low pressure region from the calculated electronic structure and optical spectra.

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IITH Creators:	IITH Creators ORCiD V, Kanchana UNSPECIFIED
Item Type:	Conference or Workshop Item (Paper)
Subjects:	Physics
Divisions:	Department of Physics
Depositing User:	Library Staff
Date Deposited:	22 Jan 2016 10:43
Last Modified:	16 Aug 2017 06:54
URI:	http://raiithold.iith.ac.in/id/eprint/2145
Publisher URL:	https://doi.org/10.1063/1.4917989
Related URLs:	Google Scholar

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