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.