Prediction of semimetallic tetragonal Hf2O3 and Zr2O3 from first principles.

Tetragonal semimetallic phases are predicted for Hf(2)O(3) and Zr(2)O(3) using density functional theory. The structures belong to space group P4[over ¯]m2 and are more stable than their corundum counterparts. Many body corrections at first order confirm their semimetallic character.