Atomistic simulation of the crystal structure and bulk properties of image (image, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Y, Er and Yb) compounds Original Research Article

In this work we have employed a static lattice simulation technique to modeling the crystal structures and some bulk properties of the RE(TiTa)O6RE(TiTa)O6 compounds, where RE=CeRE=Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Y, Er and Yb. The generated interionic potentials adjust well the structural parameters of the compounds. With the obtained potential parameters we have simulated bulk properties, such as elastic and dielectric constants, bulk modulus and lattice energy as well as structural features, such as bond distances, orthorhombic strain and octahedral distortions.