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

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.
Authors:
 [1] ; ;  [2]
  1. Department of Physics, Indian Institute of Technology Hyderabad, Ordnance Factory Estate, Yeddumailaram-Telangana-502205 (India)
  2. Advanced Centre of Research in High Energy Materials (ACRHEM), University of Hyderabad, Prof. C. R. Rao Road, Gachibowli, Hyderabad-500046 (India)
Publication Date:
OSTI Identifier:
22490439
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1665; Journal 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)
Country of Publication:
United States
Language:
English
Subject:
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