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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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