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

Journal Article · Wed Jun 24 00:00:00 EDT 2015 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4917989· OSTI ID:22490439

Yedukondalu, N.; Vaitheeswaran, G. ^[1]

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1. Advanced Centre of Research in High Energy Materials (ACRHEM), University of Hyderabad, Prof. C. R. Rao Road, Gachibowli, Hyderabad-500046 (India)

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.

• OSTI ID: 22490439
• Journal Information: AIP Conference Proceedings, Vol. 1665, Issue 1; Conference: 59. DAE solid state physics symposium 2014, Tamilnadu (India), 16-20 Dec 2014; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ABSORPTION SPECTRA
CALCIUM CHLORIDES
DENSITY FUNCTIONAL METHOD
ELECTRONIC STRUCTURE
ENERGY GAP
FLUORIDES
PHONONS
PHOSPHORS
PRESSURE DEPENDENCE
STRONTIUM CHLORIDES
ZONES