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The crystal structures and properties of hafnium hydride under pressure are explored using the first-principles calculations based on density function theory. The material undergoes pressure-induced structural phase transition  I 4/ mmm → Cmma → P 2 1 / m  at 180 and 250 GPa, respectively, and all of these structures are metallic. The superconducting critical temperature  T  c  values of  I 4/ mmm ,  Cmma , and  P 2 1 / m  are 47–193 mK, 5.99–8.16 K and 10.62–12.8 K at 1 atm, 180 and 260 GPa, respectively. Furthermore, the bonding nature of HfH 2  is investigated with the help of the electron localization function, the difference charge density and Bader charge analyses, which show that HfH 2  is classified as a ionic crystal with the charges transferring from Hf atom to H.

First-principles study on the structural and electronic properties of metallic HfH2 under pressure