Lattice Energy Calculations for Ordered and Disordered Ba (Zn_<1/3>Ta_<2/3>)O_3

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Lattice energies were calculated for ordered and disordered Ba(Zn, 7.Ta.7.)0.. Lat-tice summations were carried out for both long-range e]ectrostatic and short-rangeBorn-Mayer type interaction energies by using the rigid ion model. Electronicpolarizations were taken into account to calculate the energy contribution from defor-mable charges of oxygen and bariunn ions as a strong local field exists in the orderedstructure. The interaction energy and the internal energy of dipole moments inducedby local field were determined. It was shown that the lattice energy of the orderedstructure is 2.15 eV lower than that of the disordered structure. This result is consis-tent with the reported experimental results whuch demonstrated the stability of the or-dered structure for Ba(Zn.7,Ta.z,)0,.Ba(Zn.z,Ta.z,)0, ordered, disordered, lattice energy, local field, theory
1992-05-15