Characteristics of Low‐Energy Phases of Hafnia and Zirconia from Density Functional Theory Calculations
Luis Azevedo Antunes, Richard Ganser, Christopher Kuenneth, Alfred Kersch
Abstract
A systematic simulation study of low‐energy phases of HfO 2 and ZrO 2 , including 24‐atomic cells derived from 180° interphases, leads to a new monoclinic Pc phase (mIII) with a monoclinic angle and a polarization of 0.3 C m −2 . This opens up a new transition path toward the monoclinic P2 1 /c phase ( m ) starting from the tetragonal P4 2 /nmc phase ( t ), with comparable lower‐energy barriers, where the high‐symmetric phases show the largest temperature dependence. The tetragonal P4 2 /nmc phase, the cubic ( c ) phase, and the less investigated cubic (cII) phase are favored.
Topics & Concepts
Monoclinic crystal systemTetragonal crystal systemHafniaPhase (matter)Materials scienceCrystallographyCubic zirconiaDensity functional theoryPhase transitionCondensed matter physicsChemistryCrystal structureComputational chemistryPhysicsMetallurgyOrganic chemistryCeramicFerroelectric and Negative Capacitance DevicesSemiconductor materials and devicesMXene and MAX Phase Materials