Crystal structure of monoclinic hafnia (HfO₂) revisited with synchrotron X-ray, neutron diffraction and first-principles calculations

Abstract

A study on the crystal structure of monoclinic HfO₂ has been performed using synchrotron X-ray and neutron diffraction data separately, as well as a combination of both. The precision of the structural parameters increases significantly due to application of the neutron diffraction technique. The experimental oxygen positions in HfO₂, derived precisely, are visualized only by semi-local density functional calculations in terms of the calculated electronic band gap, but are not captured as accurately by using hybrid functionals.