Investigation on the predictive power of tolerance factor <i>τ</i> for A-site double perovskite oxides
Elisabeth K. Albrecht, Antti J. Karttunen
Abstract
predicts high probability for their existence. In both cases, we found limits in the predictive power of the new tolerance factor for ion combinations on the A and A' site which are very different in size. A difference in oxidation state may decrease the accuracy, as well. Overall, the A-site double perovskite stability mapping provides a starting point for the discovery of novel A-site double perovskites.
Topics & Concepts
Perovskite (structure)Quantum chemicalPredictive powerFactor (programming language)Power (physics)Materials scienceChemistryComputer sciencePhysicsCrystallographyThermodynamicsQuantum mechanicsMoleculeOrganic chemistryProgramming languagePerovskite Materials and ApplicationsCrystal Structures and PropertiesAdvanced Condensed Matter Physics