Abstract
In this work we have performed atomistic simulations in Ba2RE3+ NbO6 (RE3+ = La, Ce, Nd, Pr, Pm, Sm, Eu, Gd, Tb, Dy, Y, Ho, Er, Tm, Yb and
Lu) compounds in order to predict their physical properties and behavior
under lanthanide substitutions. The potential model adopted describes
very well the structural and dielectric properties of these materials.
The dependence of the tolerance factor on their physical properties was
investigated and the results indicate that the lattice energy, sound
velocities and bulk modulus do not show morphotropic phase boundaries
between the three phases in which these compounds crystallize. These
observables have a linear dependence on the tolerance factor. Only the
elastic constant shows morphotropic phase boundaries.
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