Cluster ab initio calculations of the shape of local potential well and of positions for oxygen atoms in PCN (C=Cd)
Ferroelectrics, ISSN: 0015-0193, Vol: 283, Issue: 1, Page: 61-66
2003
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Conference Paper Description
Potential relief and equilibrium positions for oxygen atoms in Cd - O - Nb, Cd - O - Cd and Nb - O - Nb chains are studied in Pb(Cd 1/3 Nb 2/3 )O 3 (PCN) and Ba(Cd 1/3 Nb 2/3 )O 3 (BCN). Total energy cluster calculations are performed using ab initio restricted Hartree-Fock method. The electron correlation contribution is calculated within Møller-Plesset method. It is revealed that in PCN the oxygen atoms in Cd - O - Cd and Cd - O - Nb chains move in multi-well potentials with four minima shifted transversely to fourfold [001] axis. Whereas the oxygen atom in Nb - O - Nb chain in PCN and all oxygen atoms in BCN move in single-well potentials. © 2003 Taylor & Francis.
Bibliographic Details
Informa UK Limited
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