Modeling of lattice parameters of cubic perovskite oxides and halides
Yun Zhang, Xiaojie Xu
Abstract
are explored. The model demonstrates good performance in terms of stabilities and accuracy, and thus could be a rapid approach to estimate lattice constants.
Topics & Concepts
Lattice constantIonic radiusIonic bondingHalideLattice (music)Valence (chemistry)IonValence electronLattice energyMaterials sciencePerovskite (structure)Crystal structureElectronGaussianChemical physicsCondensed matter physicsChemistryCrystallographyComputational chemistryInorganic chemistryDiffractionPhysicsQuantum mechanicsAcousticsOrganic chemistryPerovskite Materials and ApplicationsMultiferroics and related materialsMagnetic and transport properties of perovskites and related materials