First principles molecular dynamics simulations for amorphous HfO2 and Hf1-xSixO2 systems

Amorphous phases of HfO2 and Hf1–xSixO2 were obtained using the Projector Augmented Plane Wave method through the melt and quench technique. For the pure HfO2 system, several pore channels appear in the structures. Changes to x in the Hf1–xSixO2 were also studied. As the concentration of Si increases, the size of the pore channels increases, much space appears and two-fold oxygen atoms increase. By calculating the heat of formation energy, it was found that phase separation between amorphous HfO2 and SiO2 occurs at x>0.1.