Authors: M. Klintenberg, S.E Derenzo and M.J. Weber
Affilation: Lawrence Berkeley National Laboratory, United States
Pages: 536 - 539
Keywords: wide band-gap semiconductors, electronic structure calculations, inorganic crystals, scintillation, semiconductors
A systematic study of several hundred inorganic crystal structures have 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 heavy elements Tl, Hg, Pb or Bi and with all sites in the unit cell fully occupied were extracted from the Inorganic Crystal Structure Database (ICSD). A Full-Potential Linear Muffin-Tin Orbital (FP-LMTO) implementation with a 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 enegy, energy dispersion, bandwidths, degree of covalency, electronic density distribution of upper valence electrons, electron and hole masses, valence and conduction band parity, etc. Preliminary computational results are presented for a number of representative materials.