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.
Weck
Philippe F
PF
Department of Chemistry and Harry Reid Center for Environmental Studies, University of Nevada Las Vegas, Las Vegas, NV 89154-4003, USA. weckp@unlv.nevada.edu
Kim
Eunja
E
Poineau
Frederic
F
Rodriguez
Efrain E
EE
Sattelberger
Alfred P
AP
Czerwinski
Kenneth R
KR