Predicting the structural and electronic properties of scintillators
Scintillators, materials that emit short flashes of light in response to ionizing radiation, are used to detect high-energy radiation (charged particles, x-rays, or gamma rays) from various sources. The authors are modeling the properties of these materials for the purpose of guiding the synthesis of new scintillators with improved detection capabilities. Their calculational tools include methods based on the local density approximation (LDA), such as pseudopotential and all-electron methods, and quasiparticle approaches. They have used their all-electron LDA method to calculate the atomic structure of barium fluoride and lead fluoride, both of which can exist in one of two phases (either cubic or orthorhombic) at low pressures. Their calculations have accurately reproduced the experimentally observed structural properties of these materials. They have also provided insight into their electronic properties. Ultimately, they want to calculate the energies of defect excitations. This is of great practical interest because the optical properties of a material can be tailored by introducing defect levels inside the fundamental band gap.
- Research Organization:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- OSTI ID:
- 50544
- Report Number(s):
- UCRL-52000-94-8/9; ON: DE95004248; TRN: 95:000413-0003
- Resource Relation:
- Other Information: PBD: [1994]; Related Information: Is Part Of Energy and Technology Review, August--September 1994; Bookless, W.A.; PB: 41 p.
- Country of Publication:
- United States
- Language:
- English
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