Analysis of the structural properties in erbium doped barium titanate by molecular dynamics simulations

Atomic simulation has been used to study mechanisms of incorporation of the Erbium in the crystalline structure of Barium Titanate. The static and dynamic aftermath of simulations predict the existence of a new mechanism of incorporation; which suggests the existence of this mixed mechanism of car compensation of loads, like an additional source of vacancies of oxygen in the crystalline structure, and another possible origin of dielectric anomaly present in this material.