Potential scintillators identified by electronic structure calculations

A systematic study of several hundred inorganic crystal structures has been performed by means of electronic structure calculations with the goal of finding potential new scintillator materials for synthesis and testing. All X-ray or neutron diffraction measurements of crystals containing one or more of the elements Tl, Hg, Pb or Bi and with a Bravais lattice being either cubic-, orthorhombic-, tetragonal-primitive or hexagonal were extracted from the Inorganic Crystal Structure Database. A Full-Potential Linear Muffin-Tin Orbital implementation with an LDA exchange-correlation energy functional was used for solving the electronic structure. The data was analyzed for density, photoelectric fraction at 511 keV, direct/indirect band gap, LDA band gap energy, energy dispersion, bandwidths, degree of covalency, etc. Preliminary results are presented for a number of representative materials.