Research Article

Ab Initio Study of Electronic Transport in Cubic-HfO2 Grain Boundaries

Table 3

For each structure studied, we report the number of motif, , in the unit cell (in parenthesis), the total energies (eV), the total energies per motif (eV) and the formation energies (eV) which are calculated as ).

(eV) (eV) (eV) ()

Bulk ()−121.49 −30.37
Twist90 (30) −896.83 −29.89 0.48 0.29
Twist120 (40) −1202.51 −30.06 0.31 0.19
Tilt72 (24) −691.62 −28.82 1.55 0.30
Tilt108 (36) −1011.99 −28.11 2.26 0.43