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Electronic band structures of the scheelite materials -- CaMoO4, CaWO4, PbMoO4, and PbWO4

Y. Zhang, N. A. W. Holzwarth, and R. T. Williams Phys. Rev. B 57, 12738-12750 (1998)
Density functional calculations using the linearized-augmented-plane-wave (LAPW) method were carried out for the scheelite materials CaMoO4, CaWO4, PbMoO4, and PbWO4 in order to determine their ground state electronic properties. The results indicate that CaMoO4 and CaWO4 have direct band gaps at the center of the Brillouin zone, while PbMoO4 and PbWO4 have band extrema at wave vectors away from the zone center with possibly indirect band gaps. The magnitudes of the band gaps increase in the order: PbMoO4 < PbWO4 < CaMoO4 < CaWO4. The valence and conduction bands near the band gap are dominated by molecular orbitals associated with the MoO4-2 and WO4-2 ions. The valence band widths are 5 eV and 5.5 eV, for the Ca and Pb materials respectively. In the Pb materials, the Pb 6s states form narrow bands 1 eV below the bottom of the valence bands and also hybridize with states throughout the valence bands, while the Pb 6p states hybridize with states throughout the conduction bands. In the Ca materials, the Ca 3d states contribute to a high density of states 3-4 eV above the bottom of the conduction bands.

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