Electronic topological transitions and mechanical properties of hafnium dioxide allotrope at high pressure: Evolutionary first-principles techniques

Abstract

Allotrope of HfO2 is explored by using first-principles evolutionary algorithm technique, based on density functional theory. The tetragonal structure with the space group of P4/nmm is demonstrated thermodynamically stable within the harmonic level. Arising particularly from the relative enthalpy, hafnium dioxide allotrope is taken into account in appraising the dynamic stability. Following this, the phonon calculations display that hafnium dioxide allotrope is dynamically stable under compressed conditions. Along with electronic properties, the band structure and density of states demonstrate that hafnium dioxide allotrope is semiconductor. Besides, the more significant change in the shape of density of states is observed when the increase in pressure, by adopting an effect of this electronic topological transition, resulting in the energy gap decreased monotonically. By inspecting their elastic constants and Vicker’s hardness, the P4/nmm structure displayed the Vicker’s hardness of 26.1 GPa at a pressure of 200 GPa. These findings suggest HfO2 is more likely to be attained experimentally and theoretically in metal oxides family.