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.
Journal: TechConnect Briefs
Volume: 2, Technical Proceedings of the 2002 International Conference on Computational Nanoscience and Nanotechnology
Published: April 22, 2002
Pages: 427 - 430
Industry sector: Advanced Materials & Manufacturing
Topics: Informatics, Modeling & Simulation