Formation of Anatase Phase in HfO2 in Tensile Stress: An Ab Initio Study

Abstract

We report a direct computational evidence of a phase transformation from the baddeleyite phase to an anatase-like phase in HfO2 with the application of tensile stress. The phase transformation is first order and associated with the shear deformation. The energy-volume calculations indicate that the energetics of the anatase crystal is favorable and the baddeliyite-to-anatase phase transformation occurs -1.0 GPa, implying that the anatase-like phase of HfO2 can be grown experimentally as thin films under tensile strain.