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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
Taylor, M. A. ; Alonso, R. E. ; Errico, L. A. ; Lopez García, A. ; Presa Muñoz del Toro, Patricia de la ; Svane, A. ; Christensen, N. E. | American Physical Society | 2010-10-14A combination of experiments and ab initio quantum-mechanical calculations has been applied to examine hyperfine interactions in Ta-doped hafnium dioxide. Although the properties of monoclinic HfO? have been the subject of several earlier studie[...]texto impreso
Taylor, M.A. ; Alonso, R. E. ; Errico, L. A. ; Lopez García, A. ; Presa Muñoz del Toro, Patricia de la ; Svane, A. ; Christensen, N. E. | American Physical Society | 2012-04-06A combination of experiments and ab initio quantum-mechanical calculations has been applied to examine electronic, structural, and hyperfine interactions in pure and Ta-doped zirconium dioxide in its monoclinic phase (m-ZrO?). From the theoretic[...]
