Relationship of Li{sub 2}WO{sub 4} to the scheelite tungstate scintillators: Electronic structure and atomic positions from density-functional calculations

Journal Article · Sat Mar 15 04:00:00 EDT 2008 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PHYSREVB.77.113101· OSTI ID:21143109

Singh, D J ^[1]

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1. Materials Science and Technology Division and Center for Radiation Detection Materials and Systems, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6114 (United States)

Density-functional calculations of the electronic structure and atomic positions are reported for Li{sub 2}WO{sub 4}. This compound is found to be very different from the tungstate scintillators such as PbWO{sub 4} in that both the valence and conduction bands are much less dispersive. This leads to a substantially larger band gap. The difference is understood in terms of the crystal structure, in particular, the longer O-O distances connecting the WO{sub 4} tetrahedra.

• OSTI ID: 21143109
• Journal Information: Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Issue: 11 Vol. 77; ISSN 1098-0121
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
CRYSTAL STRUCTURE
DENSITY FUNCTIONAL METHOD
DISTANCE
ELECTRONIC STRUCTURE
ENERGY GAP
LITHIUM TUNGSTATES
PHOSPHORS
VALENCE