Effect of static local distortions vs. dynamic motions on the stability and band gaps of cubic oxide and halide perovskites
Xin-Gang Zhao, Zhi Wang, Oleksandr I. Malyi, Alex Zunger
Topics & Concepts
HalideOctahedronPerovskite (structure)Condensed matter physicsMaterials scienceBand gapOxideDensity functional theoryThermalChemical physicsMolecular dynamicsDegrees of freedom (physics and chemistry)Ternary operationLocal symmetryPair distribution functionSuperlatticeCrystallographyThermal stabilityMolecular physicsSymmetry (geometry)Electronic band structureRotational symmetryPhysicsOctahedral symmetryScalingAuxeticsComputational chemistryChemistryChemical and Physical Properties of MaterialsElectronic and Structural Properties of OxidesMachine Learning in Materials Science