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A tetragonal phase is predicted for Hf2O3 and Zr2O3 using density functionaltheory. Starting from atomic and unit cell relaxations of substoichiometricmonoclinic HfO2 and ZrO2, such tetragonal structures are only reached at zerotemperature by introducing the oxygen vacancy pair with the lowest formationenergy. The tetragonal Hf2O3 and Zr2O3 structures belong to space group P-4m2and are more stable than their corundum structure counterparts. These phasesare semi-metallic, as confirmed through further G0W0 calculations. The carrierconcentrations are estimated to be 1.77E21 cm^{-3} for both electrons and holesin tetragonal Hf2O3, and 1.75E21 cm^{-3} for both electrons and holes intetragonal Zr2O3. The tetragonal Hf2O3 phase is probably related to the lowresistivity state of hafnia-based resistive random access memory (RRAM).

Prediction of semi-metallic tetragonal Hf2O3 and Zr2O3 from first-principles