New Low‐Energy Crystal Structures in ZrO<sub>2</sub> and HfO<sub>2</sub>
Alfred Kersch, Max Falkowski
Abstract
From first principles, the energy and volume of metastable phases of and are calculated. At low energy, two inequivalent, nonpolar, orthorhombic phases of the same space group Pbca number P61 are found.
Topics & Concepts
Orthorhombic crystal systemMetastabilityCrystallographyGroup (periodic table)Crystal (programming language)Energy (signal processing)Space groupSpace (punctuation)Crystal structureMaterials scienceChemistryPhysicsX-ray crystallographyDiffractionOpticsComputer scienceProgramming languageQuantum mechanicsOperating systemOrganic chemistryFerroelectric and Negative Capacitance DevicesElectronic and Structural Properties of OxidesSemiconductor materials and devices