Effects of state filling and localization on chemical expansion in praseodymium-oxide perovskites
Adrian Xiao Bin Yong, Lawrence O. Anderson, Nicola H. Perry, Elif Ertekin
Abstract
Computational study of Pr-based perovskites supported by experiments uncovering insights and design principles for chemical expansion. Hole location on oxygen is highlighted as a route to achieving near-zero chemical expansion.
Topics & Concepts
PraseodymiumOxideMaterials scienceOxygenChemical physicsCondensed matter physicsChemistryPhysicsMetallurgyQuantum mechanicsMagnetic and transport properties of perovskites and related materialsCatalysis and Oxidation ReactionsThermal Expansion and Ionic Conductivity