Estudio a primeros principios del proceso de aniquilación electrón-positrón en defectos nativos e impurezas de hidrógeno en SnO2

CARLOS MACCHI; MIGUEL PONCE

Santa Fe

Congreso; Congreso Internacional de Metalurgia y materiales 14º SAM - CONAMET; 2014

Asociación Argentina de Materiales / Sociedad Chilena de Metalurgia y Materiales

In this work we present first results of an ab-initio theoretical study of the electron-positron annihilation process in perfect SnO2 and in this material containing a Sn vacancy, an O vacancy or Sn-O vacancy complex. To this aim a non-self-consistent calculation scheme and different approximations for the potential have been used. Furthermore, changes in the electron-positron annihilation characteristics in SnO2 with a H atom as sustitutional impurity and on these systems containing the above mentioned vacancies were studied and, in the defect containing systems, the effect of the structural ionic relaxation on the positron lifetime parameter were also analyzed.