title: Computer modeling of Ba(2)RE(3+)NbO(6) (RE(3+) = rare-earth and Y) compounds.
abstract: In this work we have performed atomistic simulations in Ba(2)RE(3+)NbO(6) (RE(3+) = 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.
authors.affiliation: Departamento de Física, CCET, Universidade Federal do Maranhão, 65085-580, São Luís, MA, Brazil.
authors.forename: C W A
authors.initials: CW
authors.lastname: Paschoal
authors.forename: E M
authors.initials: EM
authors.lastname: Diniz