Polymorph exploration of bismuth stannate using first-principles phonon mode mapping
Warda Rahim, Jonathan M. Skelton, Christopher N. Savory, Ivana Radosavljević Evans, John S. O. Evans, Aron Walsh, David O. Scanlon
Abstract
. Starting from the high-temperature cubic pyrochlore aristotype, we systematically explore the structural potential-energy surface and recover the two known low-temperature phases alongside three new metastable phases, together with the transition pathways connecting them. This first-principles lattice-dynamics method is completely general and provides a practical means to identify and characterise the stable polymorphs and phase transitions in materials with complex crystal structures.
Topics & Concepts
StannatePhononBismuthMode (computer interface)CocrystalMaterials scienceChemistryChemical physicsCombinatorial chemistryComputational chemistryComputer scienceCondensed matter physicsPhysicsOrganic chemistryMoleculeHuman–computer interactionZincHydrogen bondElectronic and Structural Properties of OxidesMachine Learning in Materials ScienceX-ray Diffraction in Crystallography