January 1, 2002
Author(s)
Benjamin P. Burton, Eric J. Cockayne
Cluster expansion Hamiltonians derived from pseudopotential total energies were used to predict ground-state (GS) cation configurations for some A(B^{3+}1⁄2B'^{5+}1⁄2)O3, A(B^{2+}{1/3}B'^{5+}{2/3})O3 , and [A^{1+}1⁄2A'^{3+}1⁄2]BO3 perovskites. Predicted GS