Abstract
Abstract In this paper, the electronic structure in the UV–VUV region of PbWO 4 crystals is studied in a molecular-cluster model with the framework of the fully relativistic self-consistent Dirac-Slater theory, using a numerically discrete variational (DV-Xα) method. From the calculation, the fundamental energy gap is around 4.4 eV, W 5d orbitals are at the bottom of our conduction band, the valence band is almost purely formed by O 2p orbitals having small amounts of certain Pb 6s components. The Pb 6s narrow band is just below the valence band and the gap between them is 2 eV. These results are in reasonable agreement with experimental data measured in the fundamental absorption region using VUV synchrotron radiation.
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