Structural and electronic trends in rare-earth technetate pyrochlores.

We report the structures and electronic properties of nine novel rare earth technetate pyrochlores with ideal stoichiometry Ln(2)Tc(2)O(7) (Ln = Ce-Pm, Gd, Tb, Ho, Tm, Lu) predicted within the framework of gradient-corrected density functional theory. The computed structures of Er(2)Tc(2)O(7), Dy(2)Tc(2)O(7), and Sm(2)Tc(2)O(7) also closely match available X-ray diffraction data.