Prediction of perovskite-related structures in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>A</mml:mi><mml:msub><mml:mi>CuO</mml:mi><mml:mrow><mml:mn>3</mml:mn><mml:mo>−</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math>(<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>A</mml:mi></mml:math>= Ca, Sr, Ba, Sc, Y, La) using density functional theory and Bayesian optimization

Abstract

Here, the authors predict the stability of oxygen-deficient perovskite structures in cuprates by density functional theory calculations. They introduce a combination of cluster expansion, Gaussian process, and Bayesian optimization to find stable oxygen-deficient structures. The calculations not only reproduce the reported structures but suggest the presence of unknown oxygen-deficient perovskite structures, some of which are stabilized at high pressures. This work demonstrates the great applicability of the present computational procedure for the elucidation of the structural stability of strongly correlated oxides.

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