Publication

The paper entitled “Prediction of perovskite-related structures in ACuO3−x (A = Ca, Sr, Ba, Sc, Y, La) using density functional theory and Bayesian optimization” was published in Phys. Rev. B as Editors’ suggestion.

Prof. Seko employed a combination of cluster expansion, Gaussian process, and Bayesian optimization to efficiently find stable oxygen-deficient perovskite structures for ACuO3−x. 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.