Modeling cation ordering in A(B[sub 1/3][sup ʹ]B[sub 2/3][sup ʺ])O[sub 3] perovskites

Benjamin P. Burton; Ryan McCormack; G. Ceder; Robin L. B. Selinger; Kresse Georg; Jürgen Häfner

doi:10.1063/1.56288

Modeling cation ordering in A(B[sub 1/3][sup ʹ]B[sub 2/3][sup ʺ])O[sub 3] perovskites

AIP conference proceedings

Article 1998 English

Abstract

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Ionic model (SSCAD) calculations were performed for 36 different cation ordered supercell configurations in the pseudobinary perovskite related system BaTaO3−BaZnO3. Ba(Zn1/3Ta2/3)O3 (BZT) in a P3̄m1 ordered structure is the only single phase compound that is observed experimentally, and the one that SSCAD calculations predict as having lowest formation energy. It is therefore the presumed ground state at the BZT composition. The SSCAD results are supported by first principles VASP pseudopotential calculations which were performed for BaTaO3, BaZnO3, Ba(Zn1/3Ta2/3)O3, and Ba(Zn1/2Ta1/2)O3 with NaCl type ordering of Zn and Ta. Finite temperature calculations that are based on the SSCAD results, predict a strongly first-order P3̄m1→Pm3̄m transition, but the predicted TC appears to be about an order of magnitude too high.

Modeling cation ordering in A(B[sub 1/3][sup ʹ]B[sub 2/3][sup ʺ])O[sub 3] perovskites

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