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Crystal structure of monoclinic hafnia (HfO2) revisited with synchrotron X-ray, neutron diffraction and
Santanu Pathak1, Parnika Das1, Tilak Das2
1Variable Energy Cyclotron Centre, 1/AF Bidhannagar, Kolkata 700 064, India.
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.
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