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\@writefile{lof}{\contentsline {figure}{\numberline {1}{\ignorespaces Perspective drawing of the structure of PbWO$_4$ indicating the a and c axes. The atomic positions are indicated by spheres. The largest spheres (with no bonds) are the Pb sites; the middle size spheres at the W sites and the smallest spheres at the O sites are connected along nearest neighbor bonds. The shaded plane passes through two W--O bonds and one of the Pb sites. Contour levels corresponding to the occupied electron density in the valence band are indicated on this plane with lowest contour level at 0.1\nobreakspace  {}e/\r A$^3$ and with a spacing of 0.25\nobreakspace  {}e/\r A$^3$ between contours.}}{26}}
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\@writefile{lof}{\contentsline {figure}{\numberline {2}{\ignorespaces Plot of total densities of states per unit cell for the four ABO$_4$ scheelite materials, evaluated using Eq. (1\hbox {}) with $\sigma =0.1$\nobreakspace  {}eV including upper core, valence, and conduction band states. The zero of energy is taken at the top of the last occupied states. The upper core states are labeled according to their dominant atomic behavior.}}{26}}
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\@writefile{lof}{\contentsline {figure}{\numberline {3}{\ignorespaces Atomic partial densities of states per muffin tin sphere for the four ABO$_4$ scheelite materials, evaluated as described in Fig. 2\hbox {}. The partial densities were weighted by the charges within a muffin tin sphere for Ca or Pb (solid line), Mo or W (dashed line) and O (dotted line).}}{26}}
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\@writefile{lof}{\contentsline {figure}{\numberline {10}{\ignorespaces Contour plot of the electronic charge density associated with the valence band of PbWO$_4$, showing separately the narrow 0.5\nobreakspace  {}eV band associated with the Pb $6s$ states which is separated from the valence band by 1.5\nobreakspace  {}eV (labeled I), the bottom 2.3\nobreakspace  {}eV of the valence bands (labeled II), and the top 3.2\nobreakspace  {}eV of the valence bands (labeled III). The plane of the contour plot is the same plane as shown in Fig. 1\hbox {}, and passes through four atomic sites: 2 O sites, 1\nobreakspace  {}W site, and 1\nobreakspace  {}Pb site. The contour levels are uniformly spaced starting at 0.1\nobreakspace  {}e/\r A$^3$ with a spacing of 0.2\nobreakspace  {}e/\r A$^3$ between contours.}}{27}}
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\@writefile{lot}{\contentsline {table}{\numberline {\uppercase {i}}{\ignorespaces Some representative experimental data for ABO$_4$ scheelite crystals at room temperature. Quoted values refer to the conventional unit cell structure with A sites at $\pm (0,{\begingroup 1\endgroup \over 4},{\begingroup 5\endgroup \over 8})$; B sites at $\pm (0,{\begingroup 1\endgroup \over 4},{\begingroup 1\endgroup \over 8})$; and O sites at $\pm (x,y,z)$, $\pm ({\begingroup 1\endgroup \over 2}- x,-y,{\begingroup 1\endgroup \over 2}+z)$, $\pm (-{\begingroup 1\endgroup \over 4}-y,{\begingroup 1\endgroup \over 4}+x,{\begingroup 1\endgroup \over 4}+z)$, and $\pm (-{\begingroup 1\endgroup \over 4}+y,-{\begingroup 1\endgroup \over 4}-x,-{\begingroup 1\endgroup \over 4}+z)$ , where 12 additional lattice sites are generated by adding $({\begingroup 1\endgroup \over 2},{\begingroup 1\endgroup \over 2},{\begingroup 1\endgroup \over 2})$. Some references use the alternative O site parameters $x \rightarrow {\begingroup 1\endgroup \over 4}-y$, $y \rightarrow {\begingroup 1\endgroup \over 4}-x$, and $z \rightarrow {\begingroup 1\endgroup \over 4}- z$. Still other references choose the origin of the unit cell at the site of a B atom with the corresponding O positions described with parameters $x \rightarrow x$, $y \rightarrow {\begingroup 1\endgroup \over 4}-y$, and $z \rightarrow {\begingroup 1\endgroup \over 8}- z$. The experimental methods are abbreviated with ``XP" for X-ray powder, ``XC" for X-ray single crystal, and ``N" for neutron diffraction. The starred rows indicate the parameters used in the present calculations. }}{29}}
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