Author： KVYATKOVSKII O.
Publisher： Taylor & Francis Ltd
ISSN： 0015-0193
Source： Ferroelectrics, Vol.299, Iss.1, 2004-01, pp. : 55-57
Disclaimer: Any content in publications that violate the sovereignty, the constitution or regulations of the PRC is not accepted or approved by CNPIEC.
Abstract
Potential relief along the direction perpendicular to the face of the cube for oxygen atom located in MgbondObondNb chain in Pb(Mg1/3Nb2/3)O3(PMN) is considered. Accurate total energy cluster calculations are performed in the framework ofab initiorestricted 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 0.0664Åa from the middle point towards Nb atom. It is shown that electron correlation effects strongly influence on the equilibrium atomic positions in PMN.
Related content
Access to resources
Recommend
Pulsed laser deposition of PbMg
Le Journal de Physique IV, Vol. 11, Iss. PR11, 2001-12 ,pp. :