INVESTIGADORES
RENTERIA Mario
artículos
Título:
Anisotropic Relaxations Introduced by Cd Impurities in Rutile TiO2: First-Principles Calculations and Experimental Support
Autor/es:
L.A. ERRICO; G. FABRICIUS; M. RENTERÍA; P. DE LA PRESA; M. FORKER
Revista:
PHYSICAL REVIEW LETTERS
Editorial:
American Physical Society
Referencias:
Lugar: Ridge, NY (USA); Año: 2002 vol. 89 p. 55503 - 55507
ISSN:
0031-9007
Resumen:
We 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-field gradient (EFG) tensor at the Cd site. The ab initio calculation predicts strong anisotropic relaxations of the nearest oxygen neighbors of the impurity and a change of the orientation of the largest EFG tensor component, V 33 , from the 001 to the 110 direction upon substitution of a Ti atom by a Cd impurity. The last prediction is confirmed by the PAC experiment that shows that V 33 at the Cd site is parallel to either the 110 or the 110 crystal axisNota: las páginas reales son 055503-1 a 055503-4.
