title: Structural and electronic trends in rare-earth technetate pyrochlores.
abstract: 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.
authors.affiliation: 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
authors.forename: Philippe F
authors.initials: PF
authors.lastname: Weck
authors.forename: Eunja
authors.initials: E
authors.lastname: Kim
authors.forename: Frederic
authors.initials: F
authors.lastname: Poineau
authors.forename: Efrain E
authors.initials: EE
authors.lastname: Rodriguez
authors.forename: Alfred P
authors.initials: AP
authors.lastname: Sattelberger
authors.forename: Kenneth R
authors.initials: KR
authors.lastname: Czerwinski