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We present first-principles supercell calculations on BaTi0.74Zr0.26O3, aprototype material for relaxors with a homovalent substitution. From astatistical analysis of relaxed structures, we give evidence for four types ofTi-atom polar displacements: along the < 1 1 1 >, < 1 1 0 >, or < 1 0 0 >directions of the cubic unit cell, or almost cancelled. The type of a Tidisplacement is entirely determined by the Ti/Zr distribution in the adjacentunit cells. The underlying mechanism involves local strain effects that ensuefrom the difference in size between the Ti4+ and Zr4+ cations. These resultsshed light on the structural mechanisms that lead to disordered Tidisplacements in BaTi(1-x)Zr(x)O3 relaxors, and probably in other BaTiO3-basedrelaxors with homovalent substitution.

Random local strain effects in homovalent-substituted relaxor ferroelectrics: a first-principles study of BaTi0.74Zr0.26O3