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Errico, L. A. ; Fabricius, G. ; Rentería, M ; Presa Muñoz del Toro, Patricia de la ; Forker, M. | American Physical Society | 2002-07-29We present an ab initio study of the relaxations introduced in TiO? when a Cd impurity substitutes a Ti atom and an experimental test of this calculation by a perturbed-angular-correlation (PAC) measurement of the orientation of the electric-fi[...]texto impreso
Fabricius, G. ; Peltzer, E. L. ; Rodriguez, Blanca ; Rodriguez, C. R. ; Ayala, A. P. ; Presa Muñoz del Toro, Patricia de la ; Lopez García, A. | American Physical Society | 1997-01-01Electronic structure calculations of cubic SrTiO? and SrHfO? are presented. The full-potential linear augmented-plane-wave method is used and exchange-correlation effects are treated by the local-density approximation. The tendency to ferroelect[...]
