Abstract
Cluster expansion Hamiltonians derived from pseudopotential total energies were used to predict ground-state (GS) cation configurations for some A ( B 1/2 3+ B ' 5+ 1/2 ) O 3 , A ( B 1/3 2+ B ' 5+ 2/3 ) O 3 , and [ A 1/2 1+ A ' 3+ 1/2 ] BO 3 perovskites. Predicted GS structures for Pb ( Mg 1/3 Nb 2/3 ) O 3 (PMN), Pb ( Mg 1/3 Ta 2/3 ) O 3 , [ Na 1/2 Bi 1/2 ] TiO 3 , and [ K 1/2 Bi 1/2 ] TiO 3 differ from those predicted by a purely ionic model. Monte Carlo simulation of cation order-disorder phenomena in PMN predicts the transition sequence: [001] NCC ' M 1 : 1 M Disordered .
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