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Author Kanchana, V. ♦ Yedukondalu, N. ♦ Vaitheeswaran, G.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword 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
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.
ISSN 0094243X
Educational Use Research
Learning Resource Type Article
Publisher Date 2015-06-24
Publisher Place United States
Volume Number 1665
Issue Number 1


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