Journal
PHILOSOPHICAL MAGAZINE
Volume 93, Issue 26, Pages 3563-3575Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/14786435.2013.815817
Keywords
storage phosphor; scintillator; dispersion correction; TB-mBJ
Categories
Funding
- IIT-HYD
- NSFC [11250110051]
- DRDO through ACRHEM
- CMSD, University of Hyderabad
Ask authors/readers for more resources
A systematic investigation of structural properties at ambient as well as at high pressure has been carried out for layered scintillators CaClF, CaBrF, SrClF, SrBrF and SrIF based on density functional theory. Semi-empirical dispersion correction scheme has been used to account for the van der Waals interactions and the obtained results are in good agreement with experimental data. The pressure-dependent structural and elastic properties reveal that the c-axis is more compressible than the a-axis (C ) in all these materials due to weakly bonded layers stacked along the c-axis. In addition, the electronic structure and optical properties of these materials are calculated using Tran-Blaha-modified Becke-Johnson (TB-mBJ) potential. Among the five investigated compounds which are structurally anisotropic, a weak optical anisotropy is found in CaClF and SrClF and strong optical anisotropy in CaBrF, SrBrF and SrIF. The present study suggests that unlike alkaline-earth dihalides which are fast scintillators, these materials can act as storage phosphors and the possible reason is speculated from the band structure calculations.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available