Abstract
Potential relief along the direction perpendicular to the face of the cube for oxygen atom located in Mg—O—Nb chain in Pb(Mg1/3Nb2/3)O3 (PMN) is considered. Accurate total energy cluster calculations are performed in the framework of ab initio restricted Hartree–Fock (RHF) method plus 2nd order Moller-Plesset perturbation theory (MP2) electron correlation corrections. It is found that the equilibrium oxygen position is shifted by 0.0664 Å from the middle point towards Nb atom. It is shown that electron correlation effects strongly influence on the equilibrium atomic positions in PMN.
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