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First-principles calculations on Aurivillius oxides SrBi2(Ta,Nb)2O9

Data files

Feb 17, 2023 version files 101.10 KB

Abstract

This dataset contains the optimized structures from our density functional theory calculations presented in our manuscript "Ferroelectric switching pathways and domain structure of SrBi2(Nb,Ta)2O9 from first-principles." Calculation input files also are provided.