Abstract
Electronic and structural properties of the cubic and tetragonal phases of HfO2 are calculated. SIESTA method within the framework of the density functional theory was used. For the cubic phase, the lattice constant was obtained through a total energy minimization. For the tetragonal phase, the lattice parameters were calculated from the equilibrium volume obtained by variation of the ratio c/a, besides the relaxation of internal atomic positions. Calculated results are in good agreement with previous studies.