Chemical Science · 2023 · 24 citations · 41 references
Natural SciencesChemistryMaterials ScienceComputational ChemistryComputational Materials ScienceMaterials ChemistryAb Initio MethodsFerroelectric MaterialsPerovskite MaterialsTransition Metal ChemistryChemical Space DesignChemical Space EnumerationComputational ScreeningHalide PerovskitesOrganic-inorganic Hybrid PerovskitesOxidation-reduction StateOxide PerovskitesPerovskite Crystal Structure
. These feature significant electric polarisation and low predicted switching electric field, showing similarities with metal oxide perovskites and making them attractive for ferroelectric memory devices.
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Generalized Gradient Approximation Made Simple
John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text
Natural Sciences, Chemistry, Physics +16
Projector augmented-wave method
Peter E. Blöchl · Physical review. B, Condensed matter · 1994 · 90.8K citations
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Self-Consistent Equations Including Exchange and Correlation Effects
W. Kohn, L. J. Sham · Physical Review · 1965 · 63.2K citations · Full text