Semiconducting phase of hafnium dioxide under high pressure: a theoretical study by quasi-particle GW calculations

The phase stability of the hafnium dioxide compounds HfO2, a novel material with a wide range of application due to its versatility and biocompatibility, is predicted to be achievable by using evolutionary technique, based on first-principles calculations. Herein, the candidate structure of HfO2 is revealed to adopt a tetragonal structure under high-pressure phase with P4/nmm space group. This evidently confirms the stability of the HfO2 structures, since the decomposition into the component elements under pressure does not occur until the pressure is at least 200 GPa. Moreover, phonon calculations can confirm that the P4/nmm structure is dynamically stable. The P4/nmm structure is mainly attributed to the semiconducting property within using the Perdew-Burke-Ernzerhof, the modified Becke-Johnson exchange potential in combination with the generalized gradient approximations, and the quasi-particle GW approximation, respectively. Our calculation manifests that the P4/nmm structure is likely to be metal above 200 GPa, arising particularly from GW approximation. The remarkable results of this work provide more understanding of the high-pressure structure for designing metal-oxide-based semiconducting materials.