Abstract:
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-particleGW 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 highpressure structure for designing metal-oxide-based semiconducting materials.
